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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: Calculated > Energy > Optimized > Energy 298K |
semi-empirical | AM1 | 0.025727 |
---|---|---|
PM3 | 0.028420 | |
MNDOd | 0.038697 | |
composite | G1 | -581.662942 |
G2MP2 | -581.654891 | |
G2 | -581.662029 | |
G3 | -582.243713 | |
G3B3 | -582.245812 | |
G3MP2 | -581.682711 | |
G4 | -582.276141 | |
CBS-Q | -581.657542 | |
molecular mechanics | MM3 | 0.028861 |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | -581.612350 | -581.546982 | -581.629234 | -581.558340 | -581.634996 |
MP2FC// B3LYP/6-31G* | -581.612102 | -581.547205 | -581.629039 | -581.558631 | -581.634821 | |
MP2FC// MP2FC/6-31G* | -581.612253 | -581.547169 | -581.629148 | -581.558582 | ||
MP4// HF/6-31G* | -581.669778 | -581.685396 | ||||
MP4// B3LYP/6-31G* | -581.601790 | -581.685392 | ||||
MP4// MP2/6-31G* | -581.663293 | -581.685444 | ||||
Coupled Cluster | CCSD// HF/6-31G* | -581.664253 | -581.598698 | -581.679375 | -581.611241 | |
CCSD(T)// HF/6-31G* | -581.673173 | -581.604657 | -581.688665 | -581.618198 | dnf | |
CCSD// B3LYP/6-31G* | -581.664188 | -581.599053 | -581.679369 | -581.611684 | ||
CCSD(T)// B3LYP/6-31G* | -581.673170 | -581.605063 | -581.688714 | -581.618699 | ||
CCSD(T)//B3LYP/6-31G(2df,p) | -581.688741 | |||||
CCSD// MP2FC/6-31G* | -581.664282 | -581.598959 | -581.679416 | -581.611570 | ||
CCSD(T)// MP2FC/6-31G* | -581.673252 | -581.604957 | -581.688752 | -581.618570 |
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