return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

20 10 26 10 44
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 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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   992 997 999 997 983 994 995  
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   971 977 978   962 971    
PBEPBEultrafine   463     433 449 432 415       427 434 433   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 1011 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1217 1058 1058 1019 1025 1050 1031 1012 1039 1043   1033 1035 1035 1033 1011 1026 408  
MP2=FULL 1217 1059 1059 1020 1025 1050 1031 1013 1040 1044   1034 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       1058       430 1049     422    
MP4=FULL   460     420       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 590 458 458 444   442 426 405 424 439   421       416      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 891 922 898 925 898 898      
density functional B3LYP 957 971 964 975 965 965     997
PBEPBE                 975
wB97X-D 464 436 466 434 463 464      
Moller Plesset perturbation MP2 1008 1011 1016 1012 1016 1016     1030
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.