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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 | -0.016978 |
---|---|---|
PM6 | -0.014943 | |
composite | G1 | -616.015009 |
G2MP2 | -616.005872 | |
G2 | -616.032580 | |
G3 | -616.527559 | |
G3B3 | -616.531920 | |
G4 | -616.579799 | |
CBS-Q | -616.042319 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -40.616325 | -40.698650 | -40.627325 | -40.713253 | -170.192521 | -614.946134 | -615.110100 | ||
density functional | B3LYP | -41.672915 | -41.720664 | -41.685254 | -41.737692 | -171.552408 | -616.786423 | -616.925297 | ||
PBEPBE | -616.493683 | |||||||||
wB97X-D | -41.694415 | -41.744898 | -41.706474 | -41.761167 | -171.507234 | -616.717966 | ||||
Moller Plesset perturbation | MP2 | -40.965937 | -41.312041 | -41.020344 | -41.371475 | -170.566056 | -615.337911 | -615.969803 |
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