Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
nitrosomethane | CH3NO | → | NH2CHOH+ | Formamide, O-protonated |
Bonding changes |
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Bond type H-C changed by -2 Bond type N=O lost 1 Bond type H-O gained 1 Bond type H-N gained 2 Bond type C=O gained 1 |
composite | G2 | 1028 |
---|---|---|
G3 | 1033 | |
G3B3 | 1032 | |
G4 | 1029 | |
CBS-Q | 1029 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1140 | 1160 | 1160 | 1122 | 1090 | 1121 | 1111 | 1089 | 1118 | 1123 | 1111 | 1113 | 1120 | 1119 | 1105 | 1117 | 1118 | 1117 |
density functional | BLYP | 1102 | 1094 | 1094 | 1064 | 1047 | 1071 | 1049 | 1043 | 1068 | 1079 | 1058 | 1065 | 1068 | 1051 | 1061 | |||
B1B95 | 1116 | 1122 | 1122 | 1091 | 1067 | 1067 | 1078 | 1065 | 1091 | 1098 | 1084 | 1086 | 1092 | 1077 | |||||
B3LYP | 1114 | 1114 | 1114 | 1082 | 1062 | 1088 | 1070 | 1059 | 1085 | 1094 | 1077 | 1081 | 1086 | 1084 | 1070 | 1081 | 1082 | ||
B3LYPultrafine | 1114 | 1062 | 1088 | 1070 | 1059 | 1077 | 1081 | 1086 | 1070 | 1081 | |||||||||
B3PW91 | 1116 | 1122 | 1122 | 1090 | 1068 | 1094 | 1079 | 1066 | 1093 | 1100 | 1086 | 1087 | 1094 | 1079 | 1090 | ||||
mPW1PW91 | 1118 | 1126 | 1126 | 1093 | 1070 | 1097 | 1082 | 1068 | 1095 | 1102 | 1088 | 1089 | 1097 | 1080 | 1092 | ||||
M06-2X | 1119 | 1123 | 1123 | 1091 | 1061 | 1087 | 1072 | 1058 | 1084 | 1093 | 1077 | 1083 | 1085 | 1074 | 1080 | ||||
PBEPBE | 1111 | 1101 | 1101 | 1070 | 1051 | 1076 | 1056 | 1047 | 1074 | 1082 | 1065 | 1069 | 1074 | 1056 | 1067 | ||||
PBEPBEultrafine | 1101 | 1051 | 1076 | 1056 | 1047 | 1065 | 1069 | 1074 | 1056 | 1067 | |||||||||
PBE1PBE | 1121 | 1123 | 1123 | 1090 | 1067 | 1067 | 1078 | 1065 | 1092 | 1099 | 1085 | 1087 | 1093 | 1077 | 1088 | ||||
HSEh1PBE | 1120 | 1123 | 1123 | 1090 | 1066 | 1093 | 1077 | 1064 | 1092 | 1098 | 1084 | 1086 | 1093 | 1076 | 1088 | ||||
TPSSh | 1102 | 1102 | 1073 | 1055 | 1080 | 1065 | 1053 | 1072 | 1072 | 1079 | 1063 | 1074 | |||||||
wB97X-D | 1114 | 1131 | 1131 | 1096 | 1074 | 1099 | 1085 | 1072 | 1098 | 1105 | 1091 | 1092 | 1099 | 1098 | 1083 | 1095 | 1096 | ||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1081 | 1087 | 1087 | 1057 | 1055 | 1086 | 1069 | 1049 | 1085 | 1089 | 1074 | 1081 | 1086 | 1084 | 1064 | 1076 | 1079 | |
MP2=FULL | 1081 | 1087 | 1087 | 1057 | 1056 | 1088 | 1071 | 1050 | 1086 | 1092 | 1075 | 1082 | 1091 | 1088 | 1065 | 1081 | 969 | ||
MP3 | 1066 | 1083 | 1083 | 1089 | 1097 | ||||||||||||||
MP3=FULL | 1112 | 1112 | 1079 | 1068 | 1099 | 1084 | 1060 | 1095 | 1102 | 1085 | 1090 | 1102 | 1075 | 975 | |||||
MP4 | 1084 | 1044 | 1071 | 1060 | 1069 | 1073 | 1051 | 1062 | |||||||||||
MP4=FULL | 1084 | 1045 | 1073 | 1070 | 1078 | 1052 | 1067 | ||||||||||||
B2PLYP | 1105 | 1105 | 1105 | 1073 | 1058 | 1086 | 1068 | 1054 | 1084 | 1090 | 1074 | 1079 | 1084 | 1066 | 1077 | ||||
B2PLYP=FULL | 1105 | 1105 | 1105 | 1073 | 1059 | 1087 | 1069 | 1054 | 1084 | 1091 | 1074 | 1080 | 1086 | 1066 | 1078 | ||||
B2PLYP=FULLultrafine | 1105 | 1105 | 1105 | 1073 | 1087 | 1069 | 1054 | 1084 | 1091 | 1075 | 1066 | ||||||||
Configuration interaction | CID | 1121 | 1121 | 1087 | 1074 | 1069 | |||||||||||||
CISD | 1121 | 1121 | 1087 | 1073 | 1067 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1102 | 1102 | 1070 | 1058 | 1089 | 1073 | 1050 | 1084 | 1091 | 1074 | 1081 | 1088 | 1064 | 1079 | ||||
QCISD(T) | 1049 | 1041 | 1066 | 1073 | 1079 | 1056 | 1069 | ||||||||||||
QCISD(T)=FULL | 1051 | 1066 | 1074 | 1085 | 1057 | 1074 | |||||||||||||
Coupled Cluster | CCD | 1102 | 1102 | 1071 | 1060 | 1091 | 1076 | 1053 | 1086 | 1093 | 1077 | 1082 | 1092 | 1068 | |||||
CCSD | 1059 | 1091 | 1075 | 1081 | 1089 | 1065 | 1080 | ||||||||||||
CCSD=FULL | 1060 | 1095 | 1076 | 1082 | 1094 | 1066 | |||||||||||||
CCSD(T) | 1049 | 1081 | 1041 | 1066 | 1073 | 1079 | 1056 | 1069 | |||||||||||
CCSD(T)=FULL | 1051 | 1067 | 1074 | 971 | 1057 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | 1102 | 1083 | 1101 | 1083 | 1110 | 1110 | 1119 | ||
density functional | B3LYP | 1066 | 1058 | 1060 | 1052 | 1077 | 1077 | |||
wB97X-D | 1081 | 1072 | 1076 | 1067 | 1089 | 1089 | ||||
Moller Plesset perturbation | MP2 | 1035 | 1044 | 1032 | 1040 | 1047 | 1046 |