| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies | |
| semi-empirical | PM3 | 716 |
|---|---|---|
| PM6 | 1613 | |
| composite | G2 | 1303 |
| G3 | 1295 | |
| G3B3 | 1528 | |
| G4 | 1294 | |
| CBS-Q | 1306 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1302 | 1195 | 1247 | 1307 | 1301 | ||||
| density functional | B3LYP | 1222 | 1146 | 1165 | 1288 | 1298 | ||||
| PBEPBE | 1286 | |||||||||
| Moller Plesset perturbation | MP2 | 1255 | 1164 | 1216 | 1274 | 1314 |
| Browse | |
|---|---|
| Previous | Next |