Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Energy > Similar molecules > Sets of tautomers |
composite | G1 | 1.512 |
---|---|---|
G2MP2 | 1.612 | |
G2 | 1.512 | |
G3 | 1.220 | |
G3B3 | 0.918 | |
G3MP2 | 1.414 | |
G4 | 2360722.320 | |
CBS-Q | 2.220 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 18.418 | 4.718 | 4.519 | 5.119 | 2.719 | 1.519 | 1.819 | 1.519 | 1.819 | 1.419 | 2.214 | 3.719 | 1.919 | 1.819 | 1.719 | 1.819 | 2.712 | 1.919 |
density functional | LSDA | 11.57 | 5.112 | 4.49 | 4.48 | 7.611 | 7.112 | 6.612 | 6.912 | 6.012 | 7.112 | 6.812 | 5.912 | 6.512 | 5.87 | ||||
BLYP | 12.718 | 3.619 | 3.619 | 4.019 | 2.919 | 2.819 | 2.919 | 2.919 | 2.919 | 2.918 | 2.917 | 3.516 | 2.716 | 4.79 | |||||
B1B95 | 15.219 | 3.818 | 3.719 | 3.119 | 4.519 | 6.419 | 3.719 | 4.419 | 3.419 | 4.319 | 3.819 | 3.319 | 4.515 | 5.510 | 3.012 | ||||
B3LYP | 14.318 | 3.318 | 3.219 | 3.419 | 2.519 | 2.419 | 2.219 | 2.119 | 2.119 | 2.418 | 2.313 | 2.219 | 2.119 | 2.119 | 2.219 | 2.119 | 2.612 | ||
B3LYPultrafine | 2.519 | 3.37 | 2.118 | 2.119 | |||||||||||||||
B3PW91 | 14.819 | 3.319 | 3.419 | 2.719 | 3.919 | 3.719 | 3.219 | 3.019 | 2.719 | 3.818 | 3.219 | 2.719 | 3.016 | 5.16 | 2.412 | ||||
mPW1PW91 | 15.419 | 3.318 | 3.719 | 2.719 | 4.118 | 3.818 | 3.219 | 3.119 | 3.019 | 4.118 | 3.319 | 2.819 | 3.419 | 2.612 | |||||
M06-2X | 3.019 | 3.319 | 5.89 | 3.315 | 4.29 | 4.29 | |||||||||||||
PBEPBE | 14.019 | 3.818 | 3.719 | 2.919 | 4.219 | 3.919 | 3.419 | 3.419 | 3.019 | 4.118 | 2.618 | 3.519 | 3.019 | 3.419 | 4.312 | 2.912 | |||
PBEPBEultrafine | 4.219 | ||||||||||||||||||
PBE1PBE | 4.319 | ||||||||||||||||||
HSEh1PBE | 3.219 | 4.319 | 3.419 | 3.019 | |||||||||||||||
TPSSh | 4.017 | 3.217 | 3.714 | 2.717 | |||||||||||||||
wB97X-D | 3.318 | 3.918 | 3.018 | 2.618 | 2.318 | 2.918 | 2.518 | 2.518 | |||||||||||
B97D3 | 3.318 | 2.818 | 2.618 | 2.418 | 2.419 | 2.519 | 2.518 | 2.518 | 4.415 | ||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 13.819 | 4.518 | 4.219 | 4.318 | 3.119 | 3.019 | 2.219 | 3.119 | 3.119 | 3.519 | 2.219 | 2.819 | 2.916 | 3.112 | 4.010 | 4.17 | ||
MP2=FULL | 6.312 | 3.219 | 3.119 | 2.219 | 3.319 | 3.219 | 7.59 | 4.212 | 3.811 | 4.99 | |||||||||
MP3 | 2.319 | 2.717 | |||||||||||||||||
MP3=FULL | 2.117 | 1.816 | |||||||||||||||||
B2PLYP | 2.417 | 2.47 | 1.115 | 1.37 | |||||||||||||||
B2PLYP=FULLultrafine | 1.822 | 1.816 | 1.516 | 3.116 | |||||||||||||||
Configuration interaction | CID | 2.518 | |||||||||||||||||
CISD | 2.716 | ||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 4.810 | 1.817 | 1.817 | 1.414 | 2.612 | 2.313 | 4.19 | 2.79 | 2.89 | |||||||||
Coupled Cluster | CCD | 2.217 | |||||||||||||||||
CCSD | 3.39 | 4.26 | 2.89 | 2.56 | |||||||||||||||
CCSD=FULL | 2.97 | 5.66 | |||||||||||||||||
CCSD(T) | 2.99 | ||||||||||||||||||
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 | 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 | 4.219 | 3.019 | 4.219 | 1.419 | 4.819 | 4.819 | 2.018 | ||
density functional | B1B95 | 3.713 | 6.513 | |||||||
B3LYP | 3.419 | 3.819 | 3.019 | 2.319 | 3.019 | 3.019 | 2.318 | |||
PBEPBE | 3.118 | |||||||||
Moller Plesset perturbation | MP2 | 2.818 | 4.819 | 3.317 | 3.318 | 3.919 | 3.919 | 2.718 |