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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 | |
---|---|---|---|---|
diazirine | CH2N2 | → | HNCNH2+ | diiminomethane, protonated |
Bonding changes |
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Bond type H-C lost 2 Bond type C-N lost 2 Bond type N=N lost 1 Bond type C=N gained 2 Bond type H-N gained 3 |
composite | G2 | 943 |
---|---|---|
G3 | 956 | |
G3B3 | 953 | |
G4 | 947 | |
CBS-Q | 950 |
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 | 1052 | 1190 | 1190 | 1150 | 999 | 1024 | 1019 | 1008 | 1028 | 1030 | 1030 | 1014 | 1028 | 1010 | 1026 | 1026 | |
density functional | LSDA | 954 | ||||||||||||||||
BLYP | 967 | 1094 | 1094 | 1063 | 965 | 985 | 973 | 980 | 997 | 999 | 981 | 996 | ||||||
B1B95 | 970 | 1106 | 1106 | 1070 | 949 | 942 | 963 | 962 | 980 | 984 | 964 | 980 | 960 | 987 | ||||
B3LYP | 984 | 1120 | 1120 | 1085 | 972 | 994 | 984 | 987 | 1005 | 1007 | 1004 | 988 | 1005 | 983 | 1002 | |||
B3LYPultrafine | 972 | 1002 | ||||||||||||||||
B3PW91 | 979 | 1120 | 1120 | 1084 | 967 | 989 | 981 | 981 | 999 | 1000 | 982 | 1000 | ||||||
mPW1PW91 | 981 | 1123 | 1123 | 1086 | 966 | 989 | 981 | 979 | 999 | 999 | 981 | 999 | ||||||
M06-2X | 1117 | |||||||||||||||||
PBEPBE | 964 | 1089 | 1089 | 1058 | 952 | 974 | 963 | 966 | 984 | 984 | 968 | 983 | ||||||
PBEPBEultrafine | 952 | |||||||||||||||||
PBE1PBE | 960 | |||||||||||||||||
HSEh1PBE | 1036 | 873 | 888 | 907 | ||||||||||||||
TPSSh | 950 | 963 | 979 | 980 | ||||||||||||||
wB97X-D | 1130 | 969 | 982 | 1001 | 1001 | 991 | 1001 | 998 | ||||||||||
B97D3 | 1000 | |||||||||||||||||
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 | 990 | 1103 | 1103 | 1068 | 952 | 978 | 966 | 956 | 980 | 986 | 980 | 968 | 979 | 974 | |||
MP2=FULL | 991 | 1103 | 1103 | 1068 | 956 | 981 | 969 | 958 | 983 | 995 | 970 | 988 | 983 | |||||
MP3 | 958 | 901 | ||||||||||||||||
MP3=FULL | 962 | 978 | ||||||||||||||||
MP4 | 1105 | 949 | 974 | |||||||||||||||
B2PLYP | 965 | 996 | 991 | |||||||||||||||
Configuration interaction | CID | 1140 | 1140 | 1102 | 970 | 977 | ||||||||||||
CISD | 1141 | 1141 | 1103 | 971 | 977 | |||||||||||||
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 | 1123 | 1123 | 1087 | 959 | 984 | 974 | 962 | 973 | |||||||||
QCISD(T) | 949 | |||||||||||||||||
Coupled Cluster | CCD | 1121 | 1121 | 1085 | 958 | 981 | 972 | 961 | 970 | |||||||||
CCSD(T) | 997 | 964 | 976 | 955 | 971 | |||||||||||||
CCSD(T)=FULL | 980 | |||||||||||||||||
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 | 1119 | 981 | 1117 | 992 | 1142 | 1142 | 1029 | ||
density functional | B3LYP | 1053 | 956 | 1051 | 965 | 1076 | 1075 | 1005 | ||
PBEPBE | 982 | |||||||||
Moller Plesset perturbation | MP2 | 1026 | 928 | 1022 | 930 | 1055 | 1053 | 980 |