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Table B.2

BEs of molecules at monolayer coverage

Name Formula Surface Simplified Surface Ebin (K) Ebin (eV) Reference
1,1-Dichloroethane CH3CHCl2 HOPG Carbon 6134 ± 361 0.529 ± 0.031 Ulbricht et al. (2006)
1,2-Dichlorobenzene C6H4C12 HOPG Carbon 8299 ± 722 0.715 ± 0.062 Ulbricht et al. (2006)
2-Deoxyadenosine C10Hl3N5O3 Au(100) Metal 13471 ± 481 1.161 ± 0.041 Demers et al. (2002)
2-Deoxycytidine C9Hl3N3O4 Au(100) Metal 13711 ± 241 1.182 ± 0.021 Demers et al. (2002)
2-Deoxyguanosine C10Hl3N5O4 Au(100) Metal 14433 ± 241 1.244 ± 0.021 Demers et al. (2002)
Acetaldehyde CH3CHO Ni Metal 2847 ± 30 0.245 ± 0.003 Corazzi et al. (2021)
Acetaldehyde CH3CHO ASW Water 4330 ± 217 0.373 ± 0.019 Lasne et al. (2012)
Acetone CH3COCH3 ASW Water 4691 ± 241 0.404 ± 0.021 Lasne et al. (2012)
Acetonitrile † CH3CN Ni Metal 3305 ± 13 0.285 ± 0.001 Corazzi et al. (2021)
Acetonitrile † CH3CN Olivine grains Si 4400 ± 200 0.379 ± 0.017 Corazzi et al. (2021)
Acetonitrile † CH3CN amorphous silica Si 4595 ± 120 0.396 ± 0.010 Abdulgalil et al. (2013)
Acetonitrile † CH3CN Pt(lll) Metal 4876 ± 361 0.420 ± 0.031 Tylinski et al. (2020)
Acetonitrile † CH3CN afpha-quartz(OOOl) Si 5225 ± 696 0.450 ± 0.060 Bertin et al. (2017)
Acetonitrile † CH3CN Graphene Carbon 5292 ± 361 0.456 ± 0.031 Tylinski et al. (2020)
Acetonitrile † CH3CN Au(100) Metal 5533 0.477 Solomun et al. (1989)
Acetonitrile † CH3CN Graphene Carbon 5653 ± 361 0.487 ± 0.031 Tylinski et al. (2020)
Acetonitrile CH3CN ASW Water 6184 ± 406 0.533 ± 0.035 Bertin et al. (2017)
Acetylene c2h2 compact ASW Water 3200 ± 220 0.276 ± 0.019 Behmard et al. (2019)
Acrylonitrile ch2chcn Au Metal 4215 ± 51 0.363 ± 0.004 Toumi et al. (2016)
Adenine C5H5N5 Au Metal 14794 ± 241 1.275 ± 0.021 Östblom et al. (2005)
Allyl alcohol ch2chch2oh Pd(lll) Metal 6014 0.518 Dostert et al. (2016)
Ammonia † NH3 HOPG Carbon 2790 ± 144 0.240 ± 0.012 Bolina et al. (2005b)
Ammonia † NH3 Au Metal 3007 ± 120 0.259 ± 0.010 Noble et al. (2013)
Ammonia † NH3 HOPG Carbon 3007 ± 241 0.259 ± 0.021 Ulbricht et al. (2006)
Ammonia † NH3 Au Metal 3067 ± 12 0.264 ± 0.001 Kruczkiewicz et al. (2021)
Ammonia NH3 Cut Forsterite (Mg2Si04) Si 3747 ± 397 0.323 ± 0.034 Suhasaria et al. (2015)
Benzaldehyde C6H5CHO ASW Water 4811 ± 241 0.415 ± 0.021 Lasne et al. (2012)
Benzene C6H6 ASW Water 4691 0.404 Bahr & Kempter (2007)
Benzene C6H6 HOPG Carbon 5623 ± 962 0.485 ± 0.083 Ulbricht et al. (2006)
Benzonitrile c-C6H5CN Au(100) Metal 9020 0.777 Solomun et al. (1989)
C11H24 C11H24 Graphite Carbon 13266 ± 530 1.143 ± 0.046 a
C12H26 C12H26 Graphite Carbon 14011 ± 560 1.207 ± 0.048 a
C13H28 C13H28 Graphite Carbon 14726 ± 589 1.269 ± 0.051 a
C14H30 C14H30 Graphite Carbon 15413 ± 616 1.328 ± 0.053 a
C15H32 C15H32 Graphite Carbon 16077 ± 643 1.385 ± 0.055 a
C16H34 C16H34 Graphite Carbon 16718 ± 668 1.441 ± 0.058 a
C17H36 C17H36 Graphite Carbon 17340 ± 693 1.494 ± 0.060 a
C18H38 C18H38 Graphite Carbon 17944 ± 717 1.546 ± 0.062 a
C19H40 C19H40 Graphite Carbon 18531 ± 741 1.597 ± 0.064 a
C20H42 C20H42 Graphite Carbon 19103 ± 764 1.646 ± 0.066 a
C21H44 C21H44 Graphite Carbon 19661 ± 786 1.694 ± 0.068 a
C22H46 C22H46 Graphite Carbon 20206 ± 808 1.741 ± 0.070 a
C23H48 C23H48 Graphite Carbon 20738 ± 829 1.787 ± 0.071 a
C24H50 C24H50 Graphite Carbon 21259 ± 850 1.832 ± 0.073 a
C25H52 C25H52 Graphite Carbon 21770 ± 870 1.876 ± 0.075 a
C26H54 C26H54 Graphite Carbon 22270 ± 890 1.919 ± 0.077 a
C27H56 C27H56 Graphite Carbon 22761 ± 910 1.961 ± 0.078 a
C28H58 C28H58 Graphite Carbon 23242 ± 930 2.003 ± 0.080 a
C29H60 C29H60 Graphite Carbon 23715 ± 949 2.044 ± 0.082 a
C30H62 C30H62 Graphite Carbon 24181 ± 967 2.084 ± 0.083 a
C31H64 C31H64 Graphite Carbon 24638 ± 986 2.123 ± 0.085 a
C33H68 C33H68 Graphite Carbon 25531 ± 1021 2.200 ± 0.088 a
C34H70 C34H70 Graphite Carbon 25967 ± 1039 2.238 ± 0.090 a
C35H72 C35H72 Graphite Carbon 26397 ± 1056 2.275 ± 0.091 a
C36H74 C36H74 Graphite Carbon 26821 ± 1073 2.311 ± 0.092 a
C37H76 C37H76 Graphite Carbon 27239 ± 1090 2.347 ± 0.094 a
C38H78 C38H78 Graphite Carbon 27652 ± 1106 2.383 ± 0.095 a
C39H80 C39H80 Graphite Carbon 28059 ± 1122 2.418 ± 0.097 a
C40H82 C40H82 Graphite Carbon 28461 ± 1138 2.453 ± 0.098 a
C41H84 C41H84 Graphite Carbon 28858 ± 1154 2.487 ± 0.099 a
C42H86 C42H86 Graphite Carbon 29250 ± 1170 2.521 ± 0.101 a
C43H88 C43H88 Graphite Carbon 29637 ± 1185 2.554 ± 0.102 a
C44H90 C44H90 Graphite Carbon 30020 ± 1201 2.587 ± 0.103 a
C45H92 C45H92 Graphite Carbon 30399 ± 1216 2.620 ± 0.105 a
C46H94 C46H94 Graphite Carbon 30773 ± 1231 2.652 ± 0.106 a
C47H96 C47H96 Graphite Carbon 31144 ± 1246 2.684 ± 0.107 a
C48H98 C48H98 Graphite Carbon 31510 ± 1260 2.715 ± 0.109 a
C49H100 C49H100 Graphite Carbon 31873 ± 1275 2.747 ± 0.110 a
C50H102 C50H102 Graphite Carbon 32232 ± 1289 2.778 ± 0.111 a
C51H104 C50H104 Graphite Carbon 32587 ± 1303 2.808 ± 0.112 a
C52H106 C52H106 Graphite Carbon 32939 ± 1318 2.838 ± 0.114 a
C53H108 C53H108 Graphite Carbon 33288 ± 1332 2.869 ± 0.115 a
C54H110 C54H110 Graphite Carbon 33633 ± 1345 2.898 ± 0.116 a
C55H112 C55H112 Graphite Carbon 33975 ± 1359 2.928 ± 0.117 a
C56H114 C56H114 Graphite Carbon 34314 ± 1373 2.957 ± 0.118 a
C57H116 C57H116 Graphite Carbon 34650 ± 1386 2.986 ± 0.119 a
C58H118 C58H118 Graphite Carbon 34983 ± 1399 3.015 ± 0.121 a
C59H120 C59H120 Graphite Carbon 35314 ± 1413 3.043 ± 0.122 a
C60H122 C60H122 Graphite Carbon 35641 ± 1426 3.071 ± 0.123 a
C9H2O C9H2O Graphite Carbon 11667 ± 467 1.005 ± 0.040 a
Carbon dioxide † CO2 ASW Water 2105 ± 902 0.181 ± 0.078 Edridge et al. (2013)
Carbon dioxide † CO2 non-porous ASW Water 2236 ± 25 0.193 ± 0.002 Noble et al. (2012)
Carbon dioxide † CO2 np-ASW Water 2250 ± 20 0.194 ± 0.002 He et al. (2017)
Carbon dioxide † CO2 Amorphous silicate Si 2271 ± 25 0.196 ± 0.002 Noble et al. (2012)
Carbon dioxide † CO2 crystalline H2O Water 2361 ± 25 0.203 ± 0.002 Noble et al. (2012)
Carbon dioxide † CO2 crystalline H2O Water 2393 ± 241 0.206 ± 0.021 Galvez et al. (2007)
Carbon dioxide † CO2 HOPG Carbon 2430 ± 277 0.209 ± 0.024 Edridge et al. (2013)
Carbon dioxide † CO2 ASW Water 2490 ± 241 0.215 ± 0.021 Galvez et al. (2007)
Carbon dioxide † CO2 Forsterite (Mg2SiO4) Si 2514 ± 36 0.217 ± 0.003 Suhasaria et al. (2017)
Carbon dioxide † CO2 HAC1 Carbon 2706 ± 24 0.233 ± 0.002 Maté et al. (2019)
Carbon dioxide † CO2 HAC2 Carbon 2814 ± 24 0.242 ± 0.002 Maté et al. (2019)
Carbon dioxide † CO2 H2O Water 2860 ± 200 0.246 ± 0.017 Sandford & Allamandola (1990)
Carbon dioxide † CO2 Graphene Carbon 3019 ± 180 0.260 ± 0.016 Takeuchi et al. (2017)
Carbon dioxide † CO2 Graphene Carbon 3139 ± 241 0.270 ± 0.021 Smith & Kay (2019)
Carbon monoxide † CO Au Metal 826 ± 24 0.071 ± 0.002 Collings et al. (2003)
Carbon monoxide † CO Au Metal 855 ± 25 0.074 ± 0.002 Bisschop et al. (2006)
Carbon monoxide † CO Au Metal 855 ± 25 0.074 ± 0.002 Oberg et al. (2005)
Carbon monoxide † CO Au (polycrystaline) Metal 855 ± 24 0.074 ± 0.002 Fuchs et al. (2006)
Carbon monoxide † CO non-porous ASW Water 863 ± 25 0.074 ± 0.002 Noble et al. (2012)
Carbon monoxide † CO Amorphous silicate Si 867 ± 25 0.075 ± 0.000 Noble et al. (2012)
Carbon monoxide † CO non-porous ASW Water 870 0.075 He et al. (2016)
Carbon monoxide † CO Amorphous silica Si 878 ± 36 0.076 ± 0.003 Collings et al. (2015)
Carbon monoxide † CO Graphene Carbon 958 ± 52 0.083 ± 0.004 Smith et al. (2016)
Carbon monoxide † CO porous ASW Water 980 0.084 He et al. (2016)
Carbon monoxide † CO crystalline H2O Water 1009 ± 25 0.087 ± 0.002 Noble et al. (2012)
Carbon monoxide † CO ASW Water 1016 ± 36 0.088 ± 0.003 Allouche et al. (1998)
Carbon monoxide † CO Forsterite (Mg2SiO4) Si 1119 ± 12 0.096 ± 0.001 Suhasaria et al. (2017)
Carbon monoxide † CO Amorphous silica Si 1143 ± 157 0.098 ± 0.014 Collings et al. (2015)
Carbon monoxide † CO compact ASW Water 1155 ± 133 0.100 ± 0.011 Fayolle et al. (2016)
Carbon monoxide † CO high porous ASW Water 1179 ± 24 0.102 ± 0.002 Collings et al. (2003)
Carbon monoxide † CO compact ASW Water 1180 ± 131 0.102 ± 0.011 Fayolle et al. (2016)
Carbon monoxide † CO HAC1 Carbon 1239 ± 24 0.107 ± 0.002 Maté et al. (2019)
Carbon monoxide † CO HAC2 Carbon 1275 ± 24 0.110 ± 0.002 Maté et al. (2019)
Carbon monoxide † CO ASW Water 1419 ± 71 0.122 ± 0.006 Smith et al. (2016)
Carbon monoxide † CO HOPG Carbon 1564 ± 120 0.135 ± 0.010 Ulbricht et al. (2006)
Cytosine C4H5N30 Au(100) Metal 15035 ± 481 1.296 ± 0.041 Demers et al. (2002)
Decane C10H22 MgO(100) Metal 9369 0.807 Tait et al. (2005)
Decane C10H22 Graphite Carbon 12486 ± 499 1.076 ± 0.043 a
Dicyanoacetylene NCCCCN ASW Water 5052 ± 601 0.435 ± 0.052 Guennoun et al. (2005)
Dicyanoacetylene NCCCCN Au Metal 6134 ± 601 0.529 ± 0.052 Guennoun et al. (2005)
Dimethylether CH3OCH3 Au (polycrystaline) Metal 3300 ± 400 0.284 ± 0.034 Oberg et al. (2009)
Dimethylether CH3OCH3 Crystalline H2O Water 4076 ± 503 0.351 ± 0.043 Lattelais et al. (2011)
Dotriacontane C32H66 Graphite Carbon 25089 ± 1004 2.162 ± 0.086 a
Ethane C2H6 Au Metal 2300 ± 300 0.198 ± 0.026 Öberg et al. (2009)
Ethane C2H6 porous ASW Water 2663 0.229 Behmard et al. (2019)
Ethane C2H6 MgO(100) Metal 2670 0.230 Tait et al. (2005)
Ethane C2H6 Graphene Carbon 2983 ± 149 0.257 ± 0.013 Smith et al. (2016)
Ethanol CH3CH2OH HOPG Carbon 6014 ± 361 0.518 ± 0.031 Ulbricht et al. (2006)
Ethyl formate CH3CH2OCHO HOPG Carbon 5196 ± 361 0.448 ± 0.031 Salter et al. (2019)
Ethyl formate CH3CH2OCHO ASW Water 5833 ± 241 0.503 ± 0.021 Salter et al. (2019)
Ethylene C2H4 porous ASW Water 2600 0.224 Behmard et al. (2019)
Formaldehyde H2CO Au Metal 3765 ± 60 0.324 ± 0.005 Noble et al. (2012)
Formamide NH2CHO Ru(001) Metal 6545 0.564 Parmeter et al. (1988)
Formamide NH2CHO np-ASW Water 7700 0.664 ± Chaabouni et al. (2018)
Formamide NH2CHO HOPG Carbon 7770 0.670 Chaabouni et al. (2018)
Guanine C5H5N5O Au(100) Metal 16418 ± 241 1.415 ± 0.021 Demers et al. (2002)
Heptane C7H16 Graphite Carbon 9874 ± 395 0.851 ± 0.034 a
Hexane C6H14 MgO(100) Metal 5581 0.481 Tait et al. (2005)
Hexane C6H14 Graphite Carbon 8886 ± 355 0.766 ± 0.031 a
Hydroxylamine nh2oh Amorphous silicate Si 6519 ± 24 0.562 ± 0.002 Congiu et al. (2012)
Isocyanic acid† HNCO HOPG Carbon 3729 ± 192 0.321 ± 0.017 Noble et al. (2015)
Isocyanic acid† HNCO HOPG Carbon 3957 ± 204 0.341 ± 0.018 Noble et al. (2015)
Isocyanic acid HNCO Copper Metal 4450 0.383 Theulé et al. (2011)
Methane CH4 Forsterite (Mg2SiO4) Si 1323 ± 12 0.114 ± 0.001 Suhasaria et al. (2017)
Methane CH4 ASW Water 1371 ± 69 0.118 ± 0.006 Smith et al. (2016)
Methane CH4 MgO(100) Metal 1455 0.125 Tait et al. (2005)
Methane CH4 HOPG Carbon 1702 ± 120 0.147 ± 0.010 Ulbricht et al. (2006)
Methanol CH3OH Au Metal 4700 ± 500 0.405 ± 0.043 Oberg et al. (2009)
Methanol CH3OH ASW Water 5412 0.466 Bahr et al. (2008)
Methanol CH3OH HOPG Carbon 5773 ± 361 0.497 ± 0.031 Ulbricht et al. (2006)
Methyl formate CH3OCHO Au Metal 4000 ± 400 0.345 ± 0.034 Oberg et al. (2009)
Methyl formate CH3OCHO HOPG Carbon 4210 0.363 Burke et al. (2015a)
Methyl formate CH3OCHO Crystalline H2O Water 4506 ± 529 0.388 ± 0.046 Burke et al. (2015b)
Methylacetylene CH3CCH porous ASW Water 4550 ± 230 0.392 ± 0.020 Behmard et al. (2019)
Methylamine CH3NH2 np-ASW Water 4200 0.362 Chaabouni et al. (2018)
Methylamine CH3NH2 HOPG Carbon 7000 0.603 Chaabouni et al. (2018)
Methylisocyanide CH3NC Au Metal 4352 ± 116 0.375 ± 0.010 Bertin et al. (2017)
Methylisocyanide CH3NC alpha-quartz(0001) Si 5165 ± 812 0.445 ± 0.070 Bertin et al. (2017)
Methylisocyanide CH3NC ASW Water 6267 ± 348 0.540 ± 0.030 Bertin et al. (2017)
N,N-Dimethylformamide (CH3)2NCHO HOPG Carbon 6374 ± 481 0.549 ± 0.041 Ulbricht et al. (2006)
Naphthalene C10H8 HOPG Carbon 9261 ± 1082 0.798 ± 0.093 Ulbricht et al. (2006)
Nitrogen † N2 Graphene Carbon 782 ± 39 0.067 ± 0.003 Smith et al. (2016)
Nitrogen † N2 Au Metal 790 ± 25 0.068 ± 0.002 Öberg et al. (2005)
Nitrogen † N2 Au (polycrystaline) Metal 790 ± 25 0.068 ± Fuchs et al. (2006)
Nitrogen † N2 non-porous ASW Water 790 0.068 He et al. (2016)
Nitrogen † N2 Au (polycrystaline) Metal 800 ± 25 0.069 ± 0.002 Bisschop et al. (2006)
Nitrogen † N2 porous ASW Water 900 0.078 He et al. (2016)
Nitrogen † N2 compact ASW Water 1034 ± 133 0.089 ± 0.011 Fayolle et al. (2016)
Nitrogen † N2 nonporous ASW Water 1082 ± 120 0.093 ± 0.010 Zubkov et al. (2007)
Nitrogen † N2 HAC1 Carbon 1119 ± 24 0.096 ± 0.002 Maté et al. (2019)
Nitrogen † N2 ASW Water 1155 ± 58 0.100 ± 0.005 Smith et al. (2016)
Nitrogen N2 Amorphous silica Si 1203 ± 145 0.104 ± 0.012 Collings et al. (2015)
Nitrogen † N2 HAC2 Carbon 1203 ± 24 0.104 ± 0.002 Maté et al. (2019)
Nitrogen † N2 Graphene Carbon 1395 ± 70 0.120 ± 0.006 Smith et al. (2016)
Nitrogen dioxide NO2 HOPG Carbon 4450 ± 722 0.383 ± 0.062 Ulbricht et al. (2006)
Nitrous oxide N2O Amorphous silicate Si 2772 ± 18 0.239 ± 0.002 Congiu et al. (2012)
Octane C8H18 MgO(lOO) Metal 7565 0.652 Tait et al. (2005)
Octane C8H18 Graphite Carbon 10800 ± 432 0.931 ± 0.037 a
Oxygen † O2 non-porous ASW Water 914 ± 25 0.079 ± 0.002 Noble et al. (2012)
Oxygen † O2 non-porous ASW Water 920 0.079 He et al. (2016)
Oxygen O2 Au (polycrystaline) Metal 925 ± 25 0.080 ± 0.002 Fuchs et al. (2006)
Oxygen † O2 Amorphous silicate Si 930 ± 25 0.080 ± 0.002 Noble et al. (2012)
Oxygen † O2 crystalline H2O Water 969 ± 25 0.084 ± 0.002 Noble et al. (2012)
Oxygen † O2 ASW Water 1107 ± 55 0.095 ± 0.005 Smith et al. (2016)
Oxygen † O2 Amorphous silica Si 1178 ± 218 0.102 ± 0.019 Collings et al. (2015)
Oxygen † O2 Forsterite (Mg2Si04) Si 1179 ± 12 0.102 ± 0.001 Suhasaria et al. (2017)
Oxygen † O2 Graphene Carbon 1419 ± 71 0.122 ± 0.006 Smith et al. (2016)
Oxygen † O2 HOPG Carbon 1443 ± 120 0.124 ± 0.010 Ulbricht et al. (2006)
Pentane C5H12 Graphite Carbon 7808 ± 312 0.673 ± 0.027 a
Propane C3H8 compact ASW Water 3446 ± 280 0.297 ± 0.024 Behmard et al. (2019)
Propane C3H8 MgO(lOO) Metal 3488 0.301 Tait et al. (2005)
Propane C3H8 Graphene Carbon 3752 ± 188 0.323 ± 0.016 Smith et al. (2016)
Propene CH2CHCH3 porous ASW Water 3950 ± 60 0.340 ± 0.005 Behmard et al. (2019)
Thymine C5H6N2O2 Au(100) Metal 12930 ± 241 1.114 ± 0.021 Demers et al. (2002)
Toluene CH3C6H5 HOPG Carbon 6916 ± 842 0.596 ± 0.073 Ulbricht et al. (2006)
Trichloromethane CHCl3 HOPG Carbon 6495 ± 361 0.560 ± 0.031 Ulbricht et al. (2006)
Water † H2O Amorphous silica Si 4210 ± 120 0.363 ± 0.010 Collings et al. (2015)
Water † H2O Forsterite (Mg2SiO4(011)) Si 6014 0.518 Smith et al. (2014)

Notes. †Species with degenerate entries for which the average of the BEs is used in the ML model. aBased on Paserba & Gellman (2001a,b); Gellman & Paserba (2002).

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