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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Davies_Ph Davies_Ph_CA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4547.70312870; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_trans_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | -14577.9342630; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_TT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GENECP | -14577.8843920; Eh |
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- 23 RB3LYP