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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbon monoxide CO COH+ Carbon Monoxide, protonated

Bonding changes

Bond type C#O lost 1
Bond type C=O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 992
G3 982
G3B3 978
G4 987
CBS-Q 989

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1034 944 944 907 938     932 949 959   946              
density functional LSDA 1123 997 997 968 982 997 977 967 983 1001   977   984 983   968 977  
BLYP 1119 999 999 971 987 1003 980 974 989 1009   980   988 989   423 429  
B1B95 1127 1013 1013 985 1001 1001 1001 991 1007 1021   1001   1004 1007   991 1002  
B3LYP 1124 1007 1007 978 995 1011 992 983 999 1016   992 997 997 999 997 983 994 995
B3LYPultrafine   466     995 451 434 415       428   435 433   425 431  
B3PW91 1114 997 997 970 984 1000 984 973 990 1004   985   987 990   430 437  
mPW1PW91 1112 996 996 967 982 999 982 971 988 1002   983   985 989   972 984  
M06-2X 1144 1017 1017 989 1006 1021 1006 992 1008 1023   1004   1007 1007   995 1002  
PBEPBE 1112 990 990 962 975 991 971 963 979 996   971 975 977 978   962 971  
PBEPBEultrafine   463     433 449 432 415       427   434 432   423 430  
PBE1PBE 591 465 465 455 432 432 435 416 432 449   431   433 436   426 434  
HSEh1PBE 1113 994 994 965 979 996 969 969 985 1000   980   983 986   970 981  
TPSSh 590 469 469 459 980 454 980 422 438 998   436   439 985 440 432 439 439
wB97X-D 596 469 1013 461 1002 453 1003 421 1009 453   1004   1015 1010 441 432 1006 440
B97D3                     996                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1217 1058 1058 1019 1025 1050 1031 1012 1039 1043   1033 1030 1035 1035 1033 1011 1026 408
MP2=FULL 1217 1059 1059 1020 1025 1050 1031 1013 1040 1044   1033   1036 1038 1033 1012 1030 1015
MP3         1027   441         439   436 436        
MP3=FULL   471 471 456 1027 454 1037 410 438 441   439   436 439   427 436  
MP4   1074     1043       1057         430 1049     422  
MP4=FULL   460     419       428         430 428     425  
B2PLYP 590 458 458 443 423 442 426 405 424 439   421   426 425   416 423  
B2PLYP=FULL 590 458 458 444 423 442 426 405 424 439   421   426 426   416 424  
B2PLYP=FULLultrafine 608 474 474 464 436 453 440 419 435 452   435   437 439   430 438  
Configuration interaction CID   1036 1036 998 1020     1009                      
CISD   1011 1011 972 1006     996                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   997 997 958 998     990 1016 1020       1011 1013        
QCISD(T)         1000     410           1014 1013     1005  
QCISD(T)=FULL         428   440             438 437 431   434 431
QCISD(TQ)         428   441             437 435 432   432  
QCISD(TQ)=FULL         427   440             438 437 431   434  
Coupled Cluster CCD   1046 1046 1009 1033 1059 1043 1022 1049 1052       1045 1044     1037  
CCSD         1000         443       1013 1015 435   436 435
CCSD=FULL         430         443       439 440 435   438 434
CCSD(T)         1004 455   410           1018 1017 1015   1009 1011
CCSD(T)=FULL         1004                 1018 1021 1015   1015 1012
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         891 922 898 925 898 898
density functional B3LYP         956 971 964 975 965 965
wB97X-D         464 436 466 434 463 464
Moller Plesset perturbation MP2         1008 1011 1016 1012 1016 1016
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.