Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G4 | 9.234 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.094 | 10.268 | 9.303 | 10.140 | 9.292 | 9.292 | 9.298 | 9.299 | 9.058 | 9.231 | 9.236 | 9.063 | 9.212 | 9.065 | ||||||
density functional | LSDA | 7.621 | 10.208 | 9.723 | 9.778 | ||||||||||||||||
BLYP | 9.599 | 9.050 | 9.528 | 9.065 | 9.065 | 9.121 | 9.150 | 9.009 | 8.982 | ||||||||||||
B3LYP | 10.022 | 9.375 | 9.937 | 9.383 | 9.382 | 9.419 | 9.438 | 9.232 | 9.371 | 9.331 | 9.265 | 9.371 | |||||||||
B3LYPultrafine | 9.277 | ||||||||||||||||||||
B3PW91 | 10.173 | 9.511 | 10.053 | 9.487 | 9.487 | 9.501 | 9.512 | 9.329 | 9.453 | 9.351 | |||||||||||
mPW1PW91 | 10.183 | 9.478 | 9.478 | 9.494 | 9.503 | 9.439 | 9.334 | ||||||||||||||
M06-2X | 9.440 | 9.436 | |||||||||||||||||||
PBE1PBE | 9.482 | ||||||||||||||||||||
HSEh1PBE | 8.692 | 9.434 | 9.487 | 9.292 | |||||||||||||||||
TPSSh | 9.433 | 9.449 | 9.282 | 9.303 | |||||||||||||||||
wB97X-D | 9.471 | 9.450 | 9.464 | 9.473 | 9.411 | 9.464 | 9.293 | 9.294 | |||||||||||||
B97D3 | 9.881 | 9.285 | 9.318 | 9.345 | 9.175 | 9.275 | 9.186 | 9.200 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 9.677 | 9.060 | 9.599 | 9.073 | 9.073 | 9.090 | 9.105 | 9.166 | 9.098 | 9.133 | 9.194 | 9.222 | 9.264 | 9.242 | ||||||
MP2=FULL | 9.672 | 9.061 | 9.061 | 9.077 | 9.095 | 9.125 | 9.205 | 9.136 | |||||||||||||
MP3=FULL | 9.103 | 9.119 | |||||||||||||||||||
MP4 | 8.971 | 9.172 | |||||||||||||||||||
B2PLYP | 9.204 | 9.169 | |||||||||||||||||||
Configuration interaction | CID | 9.138 | 9.168 | ||||||||||||||||||
CISD | 9.104 | ||||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.491 | 9.029 | 9.029 | 9.048 | 9.069 | 9.069 | 9.104 | |||||||||||||
QCISD(T) | 8.958 | ||||||||||||||||||||
Coupled Cluster | CCD | 9.104 | 9.138 | ||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.253 | 9.318 | 10.147 | 9.244 | 10.380 | 10.171 | 9.013 | ||
density functional | B3LYP | 10.031 | 9.409 | 9.921 | 9.327 | 10.119 | 9.955 | 9.219 | ||
PBEPBE | 9.134 | |||||||||
Moller Plesset perturbation | MP2 | 9.657 | 9.218 | 9.599 | 9.162 | 9.730 | 9.575 | 9.152 |