Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
K2 | Potassium diatomic |
semi-empirical | PM6 | 1 1.097 |
---|---|---|
composite | G2 | 1 0.258 |
G3 | 1 0.258 | |
G3B3 | 1 0.116 | |
CBS-Q | 1 0.258 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.442 | 1 0.316 | 1 0.319 | 1 0.287 | 1 0.299 | 1 0.299 | 1 0.299 | 1 0.293 | 1 0.293 | 1 0.296 | 1 0.296 | 1 0.282 | |
density functional | LSDA | 1 0.500 | 1 0.997 | 1 0.997 | 1 0.092 | 1 0.075 | 1 0.075 | 1 0.075 | 1 0.083 | 1 0.083 | 1 0.081 | 1 0.066 | ||
BLYP | 1 0.398 | 1 0.102 | 1 0.079 | 1 0.073 | 1 0.139 | 1 0.091 | 1 0.091 | 1 0.087 | 1 0.087 | 1 0.090 | 1 0.101 | |||
B1B95 | 1 0.466 | 1 0.081 | 1 0.048 | 1 0.065 | 1 0.065 | 1 0.065 | 1 0.069 | 1 0.069 | 1 0.067 | 1 0.070 | ||||
B3LYP | 1 0.431 | 1 0.083 | 1 0.059 | 1 0.051 | 1 0.067 | 1 0.067 | 1 0.067 | 1 0.064 | 1 0.064 | 1 0.066 | 1 0.072 | |||
B3LYPultrafine | 1 0.065 | |||||||||||||
B3PW91 | 1 0.439 | 1 0.161 | 1 0.160 | 1 0.105 | 1 0.118 | 1 0.118 | 1 0.118 | 1 0.117 | 1 0.117 | 1 0.118 | 1 0.121 | |||
mPW1PW91 | 1 0.447 | 1 0.163 | 1 0.160 | 1 0.107 | 1 0.121 | 1 0.121 | 1 0.121 | 1 0.120 | 1 0.120 | 1 0.120 | 1 0.122 | |||
M06-2X | 1 0.495 | 1 0.074 | 1 0.727 | 1 0.101 | 1 0.092 | 1 0.092 | 1 0.093 | 1 0.088 | 1 0.088 | 1 0.090 | 1 0.086 | 1 0.088 | ||
PBEPBE | 1 0.423 | 1 0.127 | 1 0.117 | 1 0.083 | 1 0.099 | 1 0.099 | 1 0.099 | 1 0.097 | 1 0.097 | 1 0.098 | 1 0.106 | |||
PBEPBEultrafine | 1 0.097 | |||||||||||||
PBE1PBE | 1 0.449 | 1 0.135 | 1 0.094 | 1 0.108 | 1 0.108 | 1 0.108 | 1 0.107 | 1 0.107 | 1 0.107 | 1 0.108 | ||||
HSEh1PBE | 1 0.448 | 1 0.146 | 1 0.140 | 1 0.101 | 1 0.112 | 1 0.112 | 1 0.112 | 1 0.109 | 1 0.109 | 1 0.111 | 1 0.115 | |||
TPSSh | 1 0.186 | 1 0.186 | 1 0.187 | |||||||||||
wB97X-D | 1 0.148 | 1 0.101 | 1 0.101 | 1 0.098 | 1 0.099 | 1 0.101 | ||||||||
B97D3 | 1 0.207 | 1 0.181 | 1 0.181 | 1 0.182 | 1 0.183 | |||||||||
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 | ||
Moller Plesset perturbation | MP2 | 1 0.421 | 1 0.321 | 1 0.299 | 1 0.294 | 1 0.175 | 1 0.161 | 1 0.158 | 1 0.091 | 1 0.014 | 1 0.096 | 1 0.279 | ||
MP2=FULL | 1 0.435 | 1 0.316 | 1 0.251 | 1 0.294 | 1 0.161 | 1 0.161 | 1 0.158 | 1 0.009 | 1 0.009 | 1 0.095 | 1 0.241 | |||
MP3 | 1 0.152 | 1 0.170 | ||||||||||||
MP3=FULL | 1 0.170 | 1 0.168 | ||||||||||||
MP4 | 1 0.312 | 1 0.160 | 1 0.040 | 1 0.262 | ||||||||||
MP4=FULL | 1 0.307 | 1 0.160 | 1 0.036 | |||||||||||
Configuration interaction | CID | 1 0.314 | 1 0.281 | 1 0.294 | 1 0.161 | 1 0.093 | ||||||||
CISD | 1 0.338 | 1 0.287 | 1 0.318 | 1 0.174 | 1 0.093 | |||||||||
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 | ||
Quadratic configuration interaction | QCISD | 1 0.338 | 1 0.288 | 1 0.320 | 1 0.191 | 1 0.191 | 1 0.188 | 1 0.083 | 1 0.083 | 1 0.138 | 1 0.287 | |||
QCISD(T) | 1 0.205 | 1 0.090 | 1 0.286 | |||||||||||
Coupled Cluster | CCD | 1 0.315 | 1 0.281 | 1 0.295 | 1 0.164 | 1 0.164 | 1 0.161 | 1 0.060 | 1 0.060 | 1 0.127 | 1 0.258 | |||
CCSD | 1 0.192 | 1 0.083 | 1 0.287 | |||||||||||
CCSD=FULL | 1 0.192 | 1 0.261 | ||||||||||||
CCSD(T) | 1 0.206 | 1 0.092 | 1 0.286 | |||||||||||
CCSD(T)=FULL | 1 0.206 | 1 0.265 | ||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.473 | 1 0.473 | 1 0.290 | 1 0.290 | 1 0.254 | ||||
density functional | B3LYP | 1 0.419 | 1 0.419 | 1 0.070 | 1 0.063 | 1 0.120 | ||||
PBEPBE | 1 0.137 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.520 | 1 0.520 | 1 0.308 | 1 0.286 | 1 0.244 |