idcoordinates2D FragFp Structure delta Reference Reference 2 Reference 3 Beta Reference 4 Beta 2 Comment compound_indicating_nucleus Method 2 ε (‰) enrichment in 13C relative to CO2 (g) Fractionation_Factor alpha alpha_nucleus !B_vp /////.2! eFBK@c@@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3Li isotope ratio mass spectrometry - equilibrium isotope effects 0.906 !B@AL 4/////-V! eFHBN@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) *CO isotope ratio mass spectrometry - equilibrium isotope effects 0.923 !B@AMDp 2/////-1! eMB@Lch@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3CdCH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.928 !B@AMDp 2/////-1! eMBAxch@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3ZnCH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.930 !B@AMDp 2/////-1! eMB@Jch@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3HgCH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.933 !B_vp /////.4! eFBBlc@@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) Methyl iodide isotope ratio mass spectrometry - equilibrium isotope effects 0.935 !BbOvw_x@mp /////.1! gJPB@fJ@t@XBOj`GyzK@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3SnH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.938 !B@AL /////.V! eF@Hx@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) AcetyleneC2H2 isotope ratio mass spectrometry - equilibrium isotope effects 0.939 !B@AL /////.1! eFBApc@@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3SiH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.940 !B_vp /////.4! eFBCDc@@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) Methyl bromide isotope ratio mass spectrometry - equilibrium isotope effects 0.942 !B@AL //,8///$ eFB@Hc@@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) Methyl mercaptanmethanethiolCH4S isotope ratio mass spectrometry - equilibrium isotope effects 0.943 //////! fH@@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) MethaneCH4 isotope ratio mass spectrometry - equilibrium isotope effects 0.944 !B_vp //!2///. eFBBHc@@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) Methyl chloride isotope ratio mass spectrometry - equilibrium isotope effects 0.945 !B@AL /////.1! eFBADc@@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3SeH isotope ratio mass spectrometry - equilibrium isotope effects 0.947 !B@AL /////.1! eFBBDc@@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3AsH2 isotope ratio mass spectrometry - equilibrium isotope effects 0.948 !B@AL /////.4! eFBCpc@@ Shiner and Neumann 1989 C calculations from full force fields (gas phase) *CH3PH2 isotope ratio mass spectrometry - equilibrium isotope effects 0.949 !BbOs~@Hc} VF8/$8////%4! gC`DAbKDRZdAbZp@ Hartshorn and Shiner 1972 C 2 calculations from full force fields (gas phase) *CH2=CBr2 isotope ratio mass spectrometry - equilibrium isotope effects 0.950 !BbOs~@Hc} VF8/$8////%8! gC`DAHJPRZdAbZp@ Hartshorn and Shiner 1972 C 2 calculations from full force fields (gas phase) *CH2=CF2 isotope ratio mass spectrometry - equilibrium isotope effects 0.953 !B@AL 0F/%8////) eF@Hh@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) EthyleneC2H4 isotope ratio mass spectrometry - equilibrium isotope effects 0.955 !B@Ox@` F02/////+V! eM`AIxFIl@ Hartshorn and Shiner 1972 C 2 calculations from full force fields (gas phase) *CH3CN isotope ratio mass spectrometry - equilibrium isotope effects 0.955 !Bg~wP F8/////,F! eO@Hyj@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) CyclopropaneC3H6 isotope ratio mass spectrometry - equilibrium isotope effects 0.955 !B@AL !2/////)1!V0 eF`BL@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) Methylamine*CH3NH2 isotope ratio mass spectrometry - equilibrium isotope effects 0.955 !B_vp F//////0 eF@Hp@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) EthaneC3H6 isotope ratio mass spectrometry - equilibrium isotope effects 0.956 !B@Oy`JH 0F202/$V///&V*F# gCl@aDIWIRl@@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) Methylazide*CH3N3 isotope ratio mass spectrometry - equilibrium isotope effects 0.957 !B@AL !2/////)1!V0 eF``fL@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) Protenated methylamine*CH3NH3+ isotope ratio mass spectrometry - equilibrium isotope effects 0.959 !B@Fp@Dp JF!4/////(8040 eMHAIXFIl@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C 2 calculations from full force fields (gas phase) *CH3CHO isotope ratio mass spectrometry - equilibrium isotope effects 0.959 4//////0 fIS`@ Green and Taube 1963 O experimentally determined *OH- isotope ratio mass spectrometry - equilibrium isotope effects 0.960 !B_vqDp F8////// eM@Df`Xbp@ Hartshorn and Shiner 1972 C 1 calculations from full force fields (gas phase) *CH3CH2CH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.960 !B_pp 4F2/////*F# eFhHb`jd W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) NO- isotope ratio mass spectrometry - equilibrium isotope effects 0.9615 !B@AL 40V/////*2010 eFHBL@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) Methanol*CH3OH isotope ratio mass spectrometry - equilibrium isotope effects 0.962 !B_vp /////.8! eFBBPc@@ Hartshorn and Shiner 1972 C calculations from full force fields (gas phase) Methyl fluoride isotope ratio mass spectrometry - equilibrium isotope effects 0.964 !B@AL@[@@S 6Fs0408!V#1/+8///08040 gC``@deZ@Xfl@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) *CH3OCHO isotope ratio mass spectrometry - equilibrium isotope effects 0.964 !B@AMDp F8////// eM@HzAbK@ Hartshorn and Shiner 1972 C 2 calculations from full force fields (gas phase) CH3*CH2CH3 isotope ratio mass spectrometry - equilibrium isotope effects 0.966 !BmpK~@K_} aF@02/$V/(8//)3# gCh`hEIWILt@@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) Nirtromethane*CH3NO2 isotope ratio mass spectrometry - equilibrium isotope effects 0.966 !B@AL 4F!4/////, eFHBJ@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) Formaldehyde*CH2O isotope ratio mass spectrometry - equilibrium isotope effects 0.971 !B@Fp@Dp JF!4/////(8040 eMHAIXFJl@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C 1 calculations from full force fields (gas phase) CH3*CHO isotope ratio mass spectrometry - equilibrium isotope effects 0.985 !B@AL@[@@S 6Fs0408!V#1/+8///08040 gC``@deZ@@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results C calculations from full force fields (gas phase) CH3O*CHO isotope ratio mass spectrometry - equilibrium isotope effects 0.987 !Bb@K~@Hc}b@K~@Hc} xvsj4oVZ0D04015V!VV04F01,k040F%F+1#V/&6010 gNqa@jnR[YjhAbRp@ Edens, Urbauer, and Cleland 1997 C confused by this writing convention - missing hydrogensexperimentally determined C_CHOH_CH2_*COO- isotope ratio mass spectrometry - equilibrium isotope effects 0.988 4//////0 fI@@ Szapiro and Steckel 1967 O experimentally determined H2*O (gas) isotope ratio mass spectrometry - equilibrium isotope effects 0.991 !2/////. fJ@@ Thode, Graham, and Ziegler 1945 N experimentally determined NH3 gas isotope ratio mass spectrometry - equilibrium isotope effects 0.993 !B_vp !2/////+V! eF`BN@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) HCN isotope ratio mass spectrometry - equilibrium isotope effects 0.995 !Bg~w_Xc}bOs~_xa}bGt xvsbBa0602@Z01BVW0FV02$8Z0V)4&V.40V8!F/!6010 daxBB@QnSdfyVjh@XbK@ Rendina, Hermes, and Cleland 1984 C confused by this writing convention - missing hydrogenexperimentally determined C_(CHOH)2_*COO- isotope ratio mass spectrometry - equilibrium isotope effects 0.996 !B@Ox@`JwK\ F82/////+V! gJT@@Te^l@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) H2C(CN)2Malononitrile isotope ratio mass spectrometry - equilibrium isotope effects 0.997 !B@Ox@` F02/////+V! eM`AIx@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3C*N isotope ratio mass spectrometry - equilibrium isotope effects 0.9983 !B@Ox@` 402/////*3V! eMXiCdfpXgp@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) *NNO isotope ratio mass spectrometry - equilibrium isotope effects 0.9996 !B_y` 4F!4////,V. eMDARU@ Mook, Bommerson, and Staverman 1974 C experimentally determined CO2 isotope ratio mass spectrometry - equilibrium isotope effects 1.001 !B_yovw 0F202/$V///&V*F# gClAADNRUXAbCp@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3NN*N isotope ratio mass spectrometry - equilibrium isotope effects 1.0013 !B@AL !2/////+V! eFPBc`@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) N2 isotope ratio mass spectrometry - equilibrium isotope effects 1.0029 !B_cWoXb}b@JH_Xc|_`BH_P xvwjZwoZY@0601ZV04V80Z40Y$8&V04%F4/#8/2#6010 diDLB@SdyImVZjh@XbK@ O'Leary and Yapp 1978 C confused by this writing conventionexperimentally determined (C_CHOH)(C_CH2)_CH_*COO- isotope ratio mass spectrometry - equilibrium isotope effects 1.003 !B@AL !2/////)1!V0 eF`BL@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3*NH2 isotope ratio mass spectrometry - equilibrium isotope effects 1.0060 !BmvH[\Bb@Jw_x@`BHP xFs_44040V0F41#80V#V*HF)8410V#F(810F0V-4$D040 diDJA@inEnGdiVYjY``IbBl@ Attwood, Tipton, and Cleland 1986 C confused by this writing convention - missing hydrogenexperimentally determined -OOC_C=O_CH2_*COO- isotope ratio mass spectrometry - equilibrium isotope effects 1.0075 Hunt and Taube 1959 O experimentally determined (NH3)5 Co(III) *OH- isotope ratio mass spectrometry - equilibrium isotope effects 1.008 !B@AL 4F////// eFDBb`@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) *O2 isotope ratio mass spectrometry - equilibrium isotope effects 1.008 !B_vqDp 4Fc04)1////-D040 eMDa^RV@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) HCO2- isotope ratio mass spectrometry - equilibrium isotope effects 1.008 !Bg~wXc} ZFc04)1////-6030 gCaa@mnRYh@ Mook, Bommerson, and Staverman 1974 C experimentally determined CO3H-bicarbonate isotope ratio mass spectrometry - equilibrium isotope effects 1.009 !B_xBbG~ 0F202/$V///&V*F# gClAAMnRedAbCp@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3*NNN isotope ratio mass spectrometry - equilibrium isotope effects 1.0096 !Bg~wXc} ZFe04)1/&V///$360V0 gChaLDnRYhAbRp@ Tipton and Cleland 1988 C experimentally determined NH2*CO2- isotope ratio mass spectrometry - equilibrium isotope effects 1.011 !B_vqDp 4F@/&V////!3# eMdhWde`@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) NO2 isotope ratio mass spectrometry - equilibrium isotope effects 1.0115 !B^e~wPC~KA`lYvAeXAh ;dzWx6lFEZ0589140F228$4VV08!g)2&F4%802!8-V%26# daFDBLADyInUnZjh@XbK@ Attwood, Tipton, and Cleland 1986 C experimentally determined isotope ratio mass spectrometry - equilibrium isotope effects 1.0123 !B_vqDp 4Fc04)1////-D040 eMDa^RV@ Hermes et al. 1984 O experimentally determined HC*O2- isotope ratio mass spectrometry - equilibrium isotope effects 1.0124 !B@hbw@hc}_[^w_ympH jrvdJk8Z0Z5JV11$V!HV*2V#8VF$9FV(4)1+2%334V0 dazJaNaLI`|LxnrRSFMTp@qEV@ Tipton and Cleland 1988 C experimentally determined NH2-*C=O_OPO3 2- isotope ratio mass spectrometry - equilibrium isotope effects 1.013 !B@AL@[@@S aFs0408!V0F01/+8///09240 gC`iIahBTei@XdR@ Hermes et al. 1984 O experimentally determined Na formate (solid)HCOONa isotope ratio mass spectrometry - equilibrium isotope effects 1.0140 !B_vqDp JF!4/////(8040 eMHAIX@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) CH3 CH=*O isotope ratio mass spectrometry - equilibrium isotope effects 1.016 !B@AL !2/////)111V0 eFbHVXp@ Hermes, Weiss, and Cleland 1985 N experimentally determined amino acid (unprotonated NH2) isotope ratio mass spectrometry - equilibrium isotope effects 1.0163 Hermes et al. 1984 O experimentally determined Formate, Bu4N+ salt in CHCl3 isotope ratio mass spectrometry - equilibrium isotope effects 1.0165 Hermes et al. 1984 O experimentally determined Formate on Dowex-1 isotope ratio mass spectrometry - equilibrium isotope effects 1.0167 !B@AL 40V/////*2010 eFHBL@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) CH3*OH isotope ratio mass spectrometry - equilibrium isotope effects 1.017 !Bb@K~@Hc} aF@/&V/(8//)3# gCiahEiJ{\dsP@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) NO3- isotope ratio mass spectrometry - equilibrium isotope effects 1.017 !2/////. fJRP@ Hermes, Weiss, and Cleland 1985 N experimentally determined NH4+ isotope ratio mass spectrometry - equilibrium isotope effects 1.0192 !BmpJw_ympH VF@/8%V!F*1/08$F/+1180 gJXMH@g^I\YJRttID Hermes, Weiss, and Cleland 1985 N experimentally determined protonated imine isotope ratio mass spectrometry - equilibrium isotope effects 1.0192 Hunt and Taube 1959 O experimentally determined (NH3)5 Co(III) *OH2 isotope ratio mass spectrometry - equilibrium isotope effects 1.0196 !B_x@` !202/////)V! eM`BO`@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3*NC isotope ratio mass spectrometry - equilibrium isotope effects 1.0208 4//////0 fIRP@ Thornton 1962 O experimentally determined H3*O+ isotope ratio mass spectrometry - equilibrium isotope effects 1.023 !B_vp 4F!4/////, eFHBJ@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) H2C=*O isotope ratio mass spectrometry - equilibrium isotope effects 1.023 !B_y` 4F2////.V. eMdHTeP@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) NO2 isotope ratio mass spectrometry - equilibrium isotope effects 1.023 !B_vqDp o0V4/////)2010 eMHAIh@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) CH3CH2*OH isotope ratio mass spectrometry - equilibrium isotope effects 1.025 !Bg~H[_} aF@02/$V/(8//)3# gCh`hEIWILt@@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) CH3 NO2 isotope ratio mass spectrometry - equilibrium isotope effects 1.026 !B@AL 4F2/////*F# eFhHb`jd W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) NO isotope ratio mass spectrometry - equilibrium isotope effects 1.027 !B_y` 4F2////.V*F# eMXYJWdeP@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) NNO isotope ratio mass spectrometry - equilibrium isotope effects 1.027 !B@AL@[@@S 6Fs0408!V#1/+8///08040 gC``@deZ@X`R@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) HC=*O OCH3 isotope ratio mass spectrometry - equilibrium isotope effects 1.029 !B@AL !2/////)1!V0 eF``fL@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3NH3+ isotope ratio mass spectrometry - equilibrium isotope effects 1.0296 !B_vqDp 4Fc04)1////-D070 eMDARVAbD` W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) HC=*O OH isotope ratio mass spectrometry - equilibrium isotope effects 1.030 !B`Bw@h`B`BwXc}b@K~@Hc} xtwbZao4W@0T014Va4c8$W080F84#F#4#a!4(V0F#4$V0808)420806# dedJA@JafnglbbbJcSTp@q@I@ Rife and Cleland 1980 O experimentally determined -OOC C=*O CH2 CH2 COO- isotope ratio mass spectrometry - equilibrium isotope effects 1.031 !Bg~wXc}g~w@h`B`BHP xvwjBqkaVD2o0WCVY4VV04F0108JF(m440F0V#F$F%10Z0V/04$6010 diDJA@JnFnGlbbbLjZX@X`D` Blanchard and Cleland 1980 O experimentally determined -OOC CH*OH CH2 COO- isotope ratio mass spectrometry - equilibrium isotope effects 1.033 !B@AL !2/////)111V0 eFbhVZXp@ Hermes, Weiss, and Cleland 1985 N experimentally determined amino acid (protonated NH3+) isotope ratio mass spectrometry - equilibrium isotope effects 1.0333 !B@Fp@Dp 4Fc04)1////-D070 eMDARV@ Hermes et al. 1984 O experimentally determined HC*O2H isotope ratio mass spectrometry - equilibrium isotope effects 1.0345 !B_vqDp 4Fc04)1////-D070 eMDARYAbD` W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) HC=O *OH isotope ratio mass spectrometry - equilibrium isotope effects 1.037 !B@Fp@Dp X02/////*W1k0 eMah|UqiRZ@ Hermes, Weiss, and Cleland 1985 N experimentally determined protonated secondary amine isotope ratio mass spectrometry - equilibrium isotope effects 1.038 !B_qL@Dp 60V&V/////& eMHBN`@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) CH3*OCH3 isotope ratio mass spectrometry - equilibrium isotope effects 1.040 !B_y` 4F!4////,V. eMDARU@ O'Neil, Adami, and Epstein 1975 O experimentally determined C*O2 (gas) isotope ratio mass spectrometry - equilibrium isotope effects 1.0412 !B@Oy`JH 0F202/$V///&V*F# gClAADnReXAbCp@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3N*NN isotope ratio mass spectrometry - equilibrium isotope effects 1.0428 !B_y` 402/////*3V! eMXiCdfpXkp@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) N*NO isotope ratio mass spectrometry - equilibrium isotope effects 1.0527 !B_qL@Dw}l 6Fs0408!V#1/+8///08040 gC``Adii@X`R@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results O calculations from full force fields (gas phase) HC=O *OCH3 isotope ratio mass spectrometry - equilibrium isotope effects 1.058 !Bg~wXc} aF@02/$V/(8//)3# gChaHDnRYh@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) CH3*NO2 isotope ratio mass spectrometry - equilibrium isotope effects 1.0590 !Bb@K~@Hc} aF@/&V/(8//)3# gCiahEiJ{\dsP@ W.E. Buddenbaum and V.J. Shiner, Jr. Unpublished results N calculations from full force fields (gas phase) NO3- isotope ratio mass spectrometry - equilibrium isotope effects 1.0817 !B_y` 4F!4////,V. eMDARU@ Bottinga 1968 O 1.1172 CO2 Bond Additivity - spectral method !B@AL 4F!4/////, eFHBJ@ Urey 1947 O 1.1053 CO Bond Additivity - spectral method !Bg~wXc} ZFc04)1////-6# gCa``lnwILt@@ Urey 1947 O 1.0945 value is given for the completely isotopically replaced form CO3 2- Bond Additivity - spectral method !Bmw~_x@bOt aF8/&V/08%8/-V*3# gJPXhlPD[ct^m@@ Urey 1947 O 1.0924 SO4 2- Bond Additivity - spectral method !B@Oy` 4F//*8//$V. eMFI@bMP@ Urey 1947 O 1.0888 SO2 Bond Additivity - spectral method !B@AL 4F////// eFDBb`@ Urey 1947 O 1.0818 O2 Bond Additivity - spectral method 4//////0 fI@@ Bottinga 1968 O 1.0636 delta 18O value for water vapor is given Bond Additivity - spectral method !BXFUSYyKF\ HFP0209!F(8#8,2F01/$4*1%4+V0FV gKX@@eKcRp@ Ivlev 1974b N 1.1074 C4H4*NHpyrrole Bond Additivity - spectral method !Bb@JW@h`}esv~@Hc|oe~W@i\BbCvHO[x@oe| 0F@F2!1*801080V+F#V//2#48. dg}@@@aJVYU^Svv`@@@@`H Ivlev 1974b N 1.0970 C6H5*N=NC6H5azobenzene Bond Additivity - spectral method !2/////. fJRP@ Ivlev 1974b N 1.0947 Bond Additivity - spectral method !B_vp !2/////)1!V0 eF`BL@ Ivlev 1974b N 1.0853 CH3*NH2 Bond Additivity - spectral method !B_vp !2/////+V! eFPBc`@ Urey 1947 N 1.0814 N2 Bond Additivity - spectral method !2/////. fJ@@ Ivlev 1974b N 1.0683 Bond Additivity - spectral method !B@AL !2/////+V! eF`BN@ Urey 1947 N 1.0655 HCN Bond Additivity - spectral method !B_vp 0F2///-F/+F# eF``zJ@ Urey 1947 N 1.0641 CN- Bond Additivity - spectral method !BbOs~@H`} oFc444(1////-6030 gC``@dfZ@Xdl@ Ivlev 1974a C 1.1978 1 CH3*COOH Bond Additivity - spectral method !B_}Qtp JF!4/////(8040 eMHAIXFJl@ Ivlev 1974a C 1.1731 1 CH3*CHO Bond Additivity - spectral method !BbOs~@H`} oFc444(1////-6030 gC``@dfZ@Xfl@ Ivlev 1974a C 1.1381 2 *CH3COOH Bond Additivity - spectral method !Bb@K~@OybOt V2#F-2/!4///%8! gJPBAHJPt`YAIjj@@ Galimov 1973b C 1.2241 Bond Additivity - spectral method !BbOq~@Hb} ZFc04)1////-6# gCa``lnwILt@@ Urey 1947 C 1.2057 1 CO3 2- Bond Additivity - spectral method !Bb@K~@Hc} ZFc04)1////-6# gCa``lnwILt@@ Urey 1947 C 1.2057 Bond Additivity - spectral method !Bb@K~@Hc} ZFc04)1////-6# gCa``lnwILt@@ Bottinga 1969 C 1.2020 Bond Additivity - spectral method !Bg~wXc} ZFc04)1////-6# gCa``lnwILt@@ Hartshorn and Shiner 1972 C 1.1988 Bond Additivity - spectral method !B_vqDp 4Fc04)1////-D070 eMDARV@ Johansen 1964 C 1.197 HCOOH Bond Additivity - spectral method !B_y` 4F!4////,V. eMDARU@ Vojta 1960c C 1.1948 Bond Additivity - spectral method !B_gp_P 4F!4////,V. eMDARU@ Urey 1947 C 1.1909 1 CO2 Bond Additivity - spectral method !B_y` 4F!4////,V. eMDARU@ Urey 1947 C 1.1909 Bond Additivity - spectral method !B_y` 4F!4////,V. eMDARU@ Singh and Wolfsberg 1975 C 1.1904 Bond Additivity - spectral method !B@Fp@Dp 4F804/////(8840 eMJDdDfP@ Johansen 1964 C 1.186 Bond Additivity - spectral method !BuwwWGx@uwt xFsZ4404#F01/!2//&2/!6030 gJPhLQDIKTpCDU` Johansen 1964 C 1.177 1 CClH2*COOH Bond Additivity - spectral method !B@FL@[@Ac JF!4/////(8V40 gCa@@dkXCDe` Johansen 1964 C 1.170 1 CHC*CHO Bond Additivity - spectral method !BbGu~@M]}b@JH@gx@ FF0F$8-8////) gOp@DjWkB@@FHK@ Galimov and Ivlev 1973-74 C 1.1677 1 carbon 1 on the benzene ring, bound to the methyl group Bond Additivity - spectral method !B_vqDp 4Fc04)1////-D040 eMDa^RV@ Johansen 1964 C 1.162 HCOO- Bond Additivity - spectral method !B_rqDp JF!4/////(8040 eMHAIXFJl@ Johansen 1964 C 1.160 1 CH3*CHO Bond Additivity - spectral method !B@W~w@k]}mwvw@m]} FF0F$8-8////) gOp@DiWM@B@FJKBVBlMXFp@ Galimov and Ivlev 1973-74 C 1.1545 2 all other carbons of benzene with no substituents Bond Additivity - spectral method !Bg~w@k_}mvw@` 0F0F/#8////) gFp@DiTt@@@ Galimov and Ivlev 1973-74 C 1.1544 listed as Cyclo-C6H6 which is benzene Cyclo-C6H6 Bond Additivity - spectral method !Bg~w@k_}mvw@` 0F0F/#8////) gFp@DiTt@@@ Galimov and Ivlev 1973-74 C 1.1533 all Bond Additivity - spectral method !B@Lps@BSOyL Nc$V$2/////$ gJP@DiZhAbBp@ Galimov and Ivlev 1973-74 C 1.1519 3 CH3CH2*CH2CH2CH3 Bond Additivity - spectral method !BOyL@dsL N8$V/////* gC`@Dij@X`l@ Galimov and Ivlev 1973-74 C 1.1507 2 CH3*CH2CH2CH3 Bond Additivity - spectral method !B_}L@dsLOyL Nc$V$2/////$ gJP@DizhAbBp@ Galimov and Ivlev 1973-74 C 1.1506 2 CH3*CH2CH2CH2CH3 Bond Additivity - spectral method !BWrL@Hp F8////// eM@HzAbK@ Galimov and Ivlev 1973-74 C 1.1493 2 CH3*CH2CH3 Bond Additivity - spectral method !BOvL@Xp F8////// eM@HzAbK@ Hartshorn and Shiner 1972 C 1.1492 2 CH3*CH2CH3 Bond Additivity - spectral method !BWrL@Hp F8////// eM@HzAbK@ Singh and Wolfsberg 1975 C 1.1483 2 CH3*CH2CH3 Bond Additivity - spectral method !B_vp /////.8! eFBBPc@@ Singh and Wolfsberg 1975 C 1.1457 Bond Additivity - spectral method !BbOq~@Ha} VF8/$8)2//&2/& gC`DADJHRZdAbRp@ Hartshorn and Shiner 1972 C 1.1436 1 CH2*CCl2 Bond Additivity - spectral method !B_wy_` F02/////+V! eM`AIxFIl@ Vojta 1960c C 1.1424 2 *CH3CN Bond Additivity - spectral method !B_vpXp F8////// eM@Df`Xbp@ Hartshorn and Shiner 1972 C 1.1418 1 *CH3CH2CH3 Bond Additivity - spectral method !B_vpXp F8////// eM@Df`Xbp@ Singh and Wolfsberg 1975 C 1.1411 1 *CH3CH2CH3 Bond Additivity - spectral method !B_rqDp JF!4/////(8040 eMHAIXFIl@ Johansen 1964 C 1.140 2 *CH3CHO Bond Additivity - spectral method !B@Ox@` 4F!4//&8//$V. eMJDBDeP@ Vojta 1960b C 1.140 COS Bond Additivity - spectral method !B_vp /////.8! eFBBPc@@ Hartshorn and Shiner 1972 C 1.1368 Bond Additivity - spectral method !B@AL !2/////)1!V0 eF`BL@ Galimov 1973b C 1.1361 1 *CH3NH2 Bond Additivity - spectral method !B_vp !2/////)1!V0 eF`BL@ Galimov 1973b C 1.1361 *CH3NH2 Bond Additivity - spectral method !B_wy_` F02/////+V! eM`AIxFIl@ Hartshorn and Shiner 1972 C 1.1358 2 *CH3CN Bond Additivity - spectral method !Bg~wP F8/////,F! eO@Hyj@ Hartshorn and Shiner 1972 C 1.1355 listed as Cyclo-C3H8 which can't exist, typo for Cyclo-C3H6 (cyclopropane)? Cyclo-C3H8 (?) Bond Additivity - spectral method !B@AL 0F/%8////) eF@Hh@ Hartshorn and Shiner 1972 C 1.1354 Bond Additivity - spectral method !Bg~wP F8/////,F! eO@Hyj@ Singh and Wolfsberg 1975 C 1.1353 listed as Cyclo-C3H8 which can't exist, typo for Cyclo-C3H6 (cyclopropane)? Cyclo-C3H8 (?) Bond Additivity - spectral method !B_vp 0F/%8////) eF@Hh@ Singh and Wolfsberg 1975 C 1.1351 Bond Additivity - spectral method !B_vp !2/////)1!V0 eF`BL@ Ivlev 1974a C 1.1344 *CH3NH2 Bond Additivity - spectral method !B@AL !2/////)1!V0 eF`BL@ Ivlev et al. 1974a C 1.1344 1 *CH3NH2 Bond Additivity - spectral method !B_gp[_} VF8/$8////%8! gC`DAHJPRZdAbZp@ Ivlev 1974a C 1.1334 2 *CH2CF2 Bond Additivity - spectral method !B_zpdsL N8$V/////* gC`@Dej@X`l@ Galimov and Ivlev 1973-74 C 1.1331 1 *CH3CH2CH2CH3 Bond Additivity - spectral method !B_|ppp F8////// eM@Df`Xbp@ Galimov and Ivlev 1973-74 C 1.1331 1 *CH3CH2CH3 Bond Additivity - spectral method !B_qqDs}lOvL Nc$V$2/////$ gJP@DeZhAbBp@ Galimov and Ivlev 1973-74 C 1.1330 1 *CH3CH2CH2CH2CH3 Bond Additivity - spectral method !BbGvHHa}_`@ xFsZ4404#F01/!2//&2/!6030 gJPhLQDIKTpCDe` Johansen 1964 C 1.133 2 *CH2ClCOOH Bond Additivity - spectral method !Bg| 40V/////*2010 eFHBL@ Ivlev 1974a C 1.1328 1 CH3OH Bond Additivity - spectral method !B_wy_` F02/////+V! eM`AIxFJl@ Vojta 1960c C 1.1325 1 CH3*CN Bond Additivity - spectral method !Br@JH_Wx@b@JH@gx@ FF0F$8-8////) gOp@DfUk`@@FHK@ Galimov and Ivlev 1973-74 C 1.1293 methyl substituent Bond Additivity - spectral method !B_gp[_} VF8/$8////%4! gC`DAbKDRZdAbZp@ Hartshorn and Shiner 1972 C 1.1293 2 *CH2CBr2 Bond Additivity - spectral method !B_{Qtp JF!4/////(8040 eMHAIXFIl@ Ivlev 1974a C 1.1293 2 *CH3CHO Bond Additivity - spectral method !B_y` !2/.2//&2/#V! eMbDbDfp@ Vojta 1960b C 1.126 1 ClCN Bond Additivity - spectral method !B_vp //!2///. eFBBHc@@ Singh and Wolfsberg 1975 C 1.1240 CH3Cl Bond Additivity - spectral method !B@BD !2/////+V! eF`BN@ Urey 1947 C 1.1206 1 H*CN Bond Additivity - spectral method !B_y` !2/////+Z! eMbDqDfp@ Vojta 1960b C 1.119 BrCN Bond Additivity - spectral method !B_vp /////.4! eFBCDc@@ Johansen 1964 C 1.1177 Bond Additivity - spectral method !B_vp /////.V! eF@Hx@ Hartshorn and Shiner 1972 C 1.1173 CHCH Bond Additivity - spectral method !Buq~@Gx@ JF!4/////(8V40 gCa@@dkXCDu` Johansen 1964 C 1.117 3 *CHCCHO Bond Additivity - spectral method !Buq~@Gx@ JF!4/////(8V40 gCa@@dkXCDU` Johansen 1964 C 1.116 2 CH*CCHO Bond Additivity - spectral method !B_vp //!2///. eFBBHc@@ Hartshorn and Shiner 1972 C 1.1149 Bond Additivity - spectral method //////! fH@@ Galimov and Ivlev 1973-74 C 1.1136 1 Bond Additivity - spectral method !B_vp /////.4! eFBCDc@@ Hartshorn and Shiner 1972 C 1.111 Bond Additivity - spectral method !B_vp /////.4! eFBBlc@@ Johansen 1964 C 1.1101 Bond Additivity - spectral method !B_y` 0F//*8//$V. eMA@HPaIT@ Vojta 1960b C 1.104 CS2 Bond Additivity - spectral method !B_vp /////.4! eFBBlc@@ Hartshorn and Shiner 1972 C 1.103 Bond Additivity - spectral method !B@AL 4/////-V! eFHBN@ Urey 1947 C 1.0970 Bond Additivity - spectral method !BOg| 4/////-V! eFHPfzN@ Urey 1947 C 1.0970 1 CO Bond Additivity - spectral method !B@MT !2/////+V! eF`bzN@ Urey 1947 C 1.0875 1 *CN- Bond Additivity - spectral method !BOwx@_` !202/////)V! eM`BO`Xjp@ Vojta 1960b C 1.0789 1 CH3N*C Bond Additivity - spectral method !B_y` !2/////+Z! eMbDkDfp@ Vojta 1960b C 1.07 ICN Bond Additivity - spectral method !B@AL F//////0 eF@Hp@ Hartshorn and Shiner 1972 1.1368 Bond Additivity - spectral method !B_vp F//////0 eF@Hp@ Singh and Wolfsberg 1975 1.1366 Bond Additivity - spectral method !B@AL F//////0 eF@Hp@ Glimov and Ivlev 1973-74 1.1317 Bond Additivity - spectral method //////! fH@@ Hartshorn and Shiner 1972 1.1224 Bond Additivity - spectral method //////! fH@@ Craig 1953 1.122 Bond Additivity - spectral method //////! fH@@ Bottinga 1969 1.112 Bond Additivity - spectral method //////! fH@@ Singh and Wolfsberg 1975 1.1112 Bond Additivity - spectral method !BbOw~_x`BbOt xFuZ4504#F01/!V/2/(V.160Y0 gJX`BDdvu@@ Rustad 2009 Glycine, Gly ab initio molecular orbital (MP2) -10.4 !BbOw~_xc|bOw~@@ xPua4K0a020k0G4VW*8J!V0V%4&2)V$4(V.160Y0 gGX`BDdwMT@@ Rustad 2009 Alanine, Ala ab initio molecular orbital (MP2) -16.8 !BbGw~_xc}mvwOy xvubBr0a022o0lBVW!V&8J!V0V%48%X4(V$4(V.160Y0 gNxhMV@aI[ji`@ Rustad 2009 Cysteine, Cys ab initio molecular orbital (MP2) -16.5 !BbOw~_xc|`BH_X`B xvubBr0a022o0lBVW!V&8J!V0V%4&X4(V$40V%V.160Y0 gNy`BDtf{Zj@@ Rustad 2009 Serine, Ser ab initio molecular orbital (MP2) -9.6 !BmpK~@K_}s}Hqorn{wyd ;jyrpaWP@qXpBVWZVN0220W09KkcV0c012!4&641#4!VV4!J!8#8V%80V!2#a0I0 daFD@BADfyVyjj`@ Rustad 2009 Proline, Pro ab initio molecular orbital (MP2) -19.6 !BbOw~_xc|bOw~@H`BmpH xvujBrVa0D2o0pCVW0l#F01F8KHFV0V1!F042F$244&V!104(V%4%V0160Y0 dazD@BADf{fjh@@ Rustad 2009 Valine, Val ab initio molecular orbital (MP2) -21.0 !BbOw~_xc|bOw~@K\Bb@H xvujBrVa0D2o0pCVW0WV04F01F8KHFV0V1!k042F$XJ(V!1040V%Z%4$V!160Y0 dazL@BAFR[nZj`@ Rustad 2009 Threonine, Thr ab initio molecular orbital (MP2) -14.4 !BbOw~_x`B`BHX`B`BHP xvyjBrkaVD2o0pCVY4VV!F0108Kk0V0V0V02440F0V!2J1&V!30Z(V.160Y0 diEL@BDDyInvZjX@@ Rustad 2009 Asparagine, Asn ab initio molecular orbital (MP2) -7.0 !BbOw~_x`B`BHX`B`BHP xvyjBrkaVD2o0pCVY4VV!F0108KF0V0V#H440F0V!2J(V!10Z(V)2$160Y0 diFB@BANEInvZjX@@ Rustad 2009 Aspartic Acid, Asp ab initio molecular orbital (MP2) -5.7 !BbOw~_xc|bOw~@K\Bmww~@@ xvyjBzkaVD2q0pRVW4k80110108Kk8V0V%5!4#6410F$V!X04&8V+2!160Y0 diFD@BADf{Yjj`@ Rustad 2009 Leucine, Leu ab initio molecular orbital (MP2) -22.2 !BbOw~_x`B`BHX`Bg~HP xvyjBrkaVD2q0pCVW4l8!F0GF8pmNV0V1!F042F$645&V!104%48V%4$2V0160Y0 diFD@BADf{ejj`@ Rustad 2009 Isoleucine, Ile ab initio molecular orbital (MP2) -23.5 !BmvH[\Bmw~_{\Bmw~@@ ;jhzoi_D2o0pgkY4Z04#508KF0V0V#204B%24(V$4#2#V.160Y0 diFD`JxPBDivzji`@ Rustad 2009 Methionine, Met ab initio molecular orbital (MP2) -27.2 !BbOw~_xc|bOw~hI^bjBWhoz` xvyjgzqabA2q9pgVW4Z84V4050cKk8V0X$1408#F641&V$4&8V#8&@!160Y0 deeDBBdDfTf{UZjj@@ Rustad 2009 Lysine, Lys ab initio molecular orbital (MP2) -19.1 !BbOw~_xc|bGw~@K\B`BH@k\B xvyjgzoa_@2q0pwVY4Z@41!_08Kk8V0V0V#4$F0641!2!VV!V04#4!8V%8$208160Y0 deeL@BdDEInufji`@ Rustad 2009 Glutamine, Gln ab initio molecular orbital (MP2) -11.2 !BbOw~_xc|bOw~@K\B`BH@k\B xvyjgzoa_@2q0pwVY4Z@41!_08Kk8V0V%4$F0641!2!VV!V04#4!8V+208160Y0 defB@BAAeInufji`@ Rustad 2009 Glutamic Acid, Glu ab initio molecular orbital (MP2) -11.8 !BbOw~_xc|bOw~@@NlIaB_TQ\B}_@ ;jjzxi_T6w1phsfBgV680cb0NKs0V1V2F03544F0m042JY0XV080V40H0Z0122010V18F4%2#1a0vV dmwDBByPQYR[meeVjii@@ Rustad 2009 Histidine, His ab initio molecular orbital (MP2) -14.4 !BbGw~_x`BbGw~@K\Bmw~@K\BmpK~@@ xvurBrkq8@2o0pCVY0VVV8!108KF0V0V4#46#k!HJ!8!10V$Z!2$V%248%160Y0 dcND@BADf{YU]Zj@@@@ Rustad 2009 Phenylalanine, Phe ab initio molecular orbital (MP2) -20.5 !BrHMA_ABrHL~@OABO`CpPcx@|DKWo@ ;j;irQLrOxwcW5Z@6#h0gKk8V0XV#1408$641$20V!F04#4!8V%8F!22!Wq0v0 dctdBBE]AEeInuVZjjX@@ Rustad 2009 Arginine, Arg ab initio molecular orbital (MP2) -13.0 !BbOw~_xc|bOw~@@nlkrTfXEoTV}PfXEoT xvurBrkr8@2o0pCVn0VVV8!108KF0d2V4#46!1k!HJ!8!10V#8Z!2$V%X480F010160Y0 dknL@BACR[me]]Zj@B@@ Rustad 2009 Tyrosine, Tyr ab initio molecular orbital (MP2) -18.4 !Bb@K~@Hc}g~H@hc}tMINouR{FfC@f\BfpJXZX@ zvyzDrtrdP2q0pEaYBVdVO!W0NKsAV0VHFV54a#kG66J10A3!ZZJk20Z14Y1018X180J1!1!60F5a0nV foAP`@BZ@aInvYWejsfjiB@`@@ Rustad 2009 Tryptophan, Trp ab initio molecular orbital (MP2) -18.8 !B_vp !2/////+V! eFPBc`@ Urey 1947 N 1.081 N2 !B_vp !2/////+V! eFPBc`@ Richet et al. 1977 N 1.082 N2 isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !2/////. fJ@@ Urey 1947 N 1.069 NH3 !2/////. fJ@@ Richet et al. 1977 N 1.070 NH3 isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B@AL 4F2/////*F# eFhHb`jd Urey 1947 N 1.066 NO !B_vp 4F2/////*F# eFhHb`jd Richet et al. 1977 N 1.066 NO isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B_vp !2/////+V! eF`BN@ Urey 1947 N 1.066 HCN !B_vp !2/////+V! eF`BN@ Richet et al. 1977 N 1.072 HCN isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !Bm{spoGy 4F//*8//$V. gCahHl@bNj@@ Tudge & Thode 1950 S 1.084 SO3 !B@Oy` 4F//*8//$V. eMFI@bMP@ Tudge & Thode 1950 S 1.045 SO2 !B@Ox@` 4F!4//&8//$V. eMJDBDePX`H@ Tudge & Thode 1950 S 1.019 OCS !B_y` 0F//*8//$V. eMA@HPaIT@ Tudge & Thode 1950 S 1.019 CS2 !B@AL 0F//*8///$ eFA@H`bJ@ Tudge & Thode 1950 S 1.013 S2 //,8///$ fH`P@@ Tudge & Thode 1950 S 1.013 H2S !B@Oy` 4F//*8//$V. eMFI@bMP@ Sakai 1957 S 1.053 SO2 //,8///$ fH`P@@ Sakai 1957 S 1.013 H2S !BmrHOy 4F//*8//$V. gCahHl@bNj@@ Richet et al. 1977 S 1.081 SO3 isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B@Oy` 4F//*8//$V. eMFI@bMP@ Richet et al. 1977 S 1.044 SO2 isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B_y` 4F!4//&8//$V. eMJDBDePX`H@ Richet et al. 1977 S 1.019 OCS isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B_y` 0F//*8//$V. eMA@HPaIT@ Richet et al. 1977 S 1.019 CS2 isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B_vp 0F//*8///$ eFA@H`bJ@ Richet et al. 1977 S 1.013 S2 isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) //,8///$ fH`P@@ Richet et al. 1977 S 1.011 H2S isotope ratio mass spectrometry - gaseous substances with Born-Oppenheimer approximation (1927) !B_qM[@ 4F@/&V////!3010 eMdHTe`@ Walters & Michalski 2015 HNO2 computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9984 N !B_vqDp 4F@/&V////!3# eMdhWde`@ Walters & Michalski 2015 NO2- computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9977 N !BbOw~_x`BbOt aFP#8$F,V+F+9/$V/#3# gJU`i`cIWIMmH@ Walters & Michalski 2015 N2O3 computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9974 N !Bg~wXc} aF@/&V/(8//)3010 gCi`hEiNyIf`@ Walters & Michalski 2015 HNO3 computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9960 N !BbOvH@oybOt jJPV!84#F,V/(9//02&3010 gJXPhEcIwILmP@ Walters & Michalski 2015 HNO4 computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9947 N !BbOw~_x`B`BHP jJPV!84#F,V+F+9/$V+2&3# gGTPY`cYJ{S^R[ff@@ Walters & Michalski 2015 N2O4 computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9946 N !Bg~wXc} aF@/&V/(8//)3# gCiahEiJ{\dsP@ Walters & Michalski 2015 NO3- computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9939 N !Bb@JH_x@b@K~@Hc} jpQWFV84!4J(V!2V*2,90V(4/%2&3# gNuPXPmWIwFWrSOMS@@ Walters & Michalski 2015 N2O5 computational quantum chemistry, enrichment factor (1000(alpha-1)) between gaseous and aqueous phases at 270 K 0.9935 N ">