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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 |
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 |
composite | G2 | 992 |
---|---|---|
G3 | 982 | |
G3B3 | 978 | |
G4 | 987 | |
CBS-Q | 989 |
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 |
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 |