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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 | |
---|---|---|---|---|
Guanidine | CH5N3 | → | CH6N3+ | guanidinium |
Bonding changes |
---|
Bond type C-N changed by +1 Bond type H-N changed by +1 Bond type C=N lost 1 |
composite | G2 | 952 |
---|---|---|
G3 | 956 | |
G3B3 | 958 | |
G4 | 956 | |
CBS-Q | 953 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1215 | 1075 | 1075 | 1054 | 1023 | 1037 | 1018 | 1021 | 1029 | 1038 | 1021 | 1030 | 1028 | 1012 | 1020 | 1020 | |
density functional | LSDA | 1054 | 997 | 1004 | 974 | 985 | 991 | 1006 | 1000 | 985 | 969 | 974 | ||||||
BLYP | 1178 | 1058 | 1058 | 1037 | 1014 | 981 | 995 | 1001 | 1016 | 987 | 1008 | 995 | ||||||
B1B95 | 1192 | 1063 | 1063 | 1044 | 1010 | 1010 | 996 | 1004 | 1011 | 1022 | 1001 | 814 | 1008 | 999 | ||||
B3LYP | 1190 | 1063 | 1063 | 1042 | 1010 | 1020 | 992 | 1002 | 1009 | 1022 | 997 | 1015 | 1005 | 987 | 994 | |||
B3LYPultrafine | 1010 | |||||||||||||||||
B3PW91 | 1194 | 868 | 868 | 1046 | 1014 | 1024 | 1000 | 1007 | 1014 | 1026 | 1005 | 1019 | 1011 | |||||
mPW1PW91 | 1195 | 1066 | 1066 | 1046 | 1014 | 1024 | 1000 | 1008 | 1015 | 1026 | 1006 | 1019 | 1012 | 996 | 1003 | |||
M06-2X | 1192 | 1051 | 1051 | 1033 | 996 | 804 | 984 | 989 | 794 | 1009 | 986 | 800 | 788 | 979 | 981 | |||
PBEPBE | 1186 | 1057 | 1057 | 1037 | 1004 | 1014 | 985 | 997 | 1003 | 1015 | 991 | 1008 | 998 | 980 | 986 | |||
HSEh1PBE | 1196 | 1064 | 1064 | 1043 | 1010 | 1021 | 1005 | 1011 | 1023 | 1002 | 1016 | 1008 | 992 | 999 | ||||
TPSSh | 1014 | 1023 | ||||||||||||||||
wB97X-D | 1076 | 1019 | 1004 | 1018 | 1010 | 1004 | 1016 | 1008 | ||||||||||
B97D3 | 1068 | 1017 | 1000 | 1017 | 1001 | 1007 | 1013 | 1003 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1054 | 1054 | 1024 | 993 | 1011 | 982 | 989 | 998 | 1005 | 986 | 1003 | 989 | 967 | 774 | |||
MP2=FULL | 1055 | 1055 | 1025 | 994 | 1013 | 983 | 990 | 1000 | 1009 | 987 | 1004 | 995 | 968 | 979 | ||||
MP3 | 1003 | |||||||||||||||||
MP3=FULL | ||||||||||||||||||
MP4 | 1056 | 994 | 1000 | |||||||||||||||
Configuration interaction | CID | 1070 | 1070 | 1043 | 1013 | 1010 | ||||||||||||
CISD | 1070 | 1070 | 1043 | 1012 | 1010 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1063 | 1063 | 1035 | 1001 | 1020 | 993 | 997 | 1008 | 1015 | 997 | 1012 | 1002 | 980 | 787 | |||
QCISD(T) | 996 | 991 | 1007 | 774 | ||||||||||||||
Coupled Cluster | CCD | 1062 | 1062 | 1035 | 1002 | 1021 | 995 | 998 | 1010 | 1016 | 999 | 1013 | 1004 | 982 | 992 | |||
CCSD | 1002 | 1012 | 1003 | |||||||||||||||
CCSD(T) | 996 | 991 | 1007 | 775 | ||||||||||||||
CCSD(T)=FULL | 997 | 992 | 1008 | |||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1046 | 1009 | 1043 | 1008 | 1048 | 1048 | 1024 | ||
density functional | B3LYP | 1027 | 992 | 1025 | 991 | 1033 | 1033 | 1000 | ||
PBEPBE | 992 | |||||||||
Moller Plesset perturbation | MP2 | 1009 | 973 | 1003 | 970 | 1012 | 1011 | 984 |