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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_cis_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GENECP | -4547.78535246; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_CA_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.70286054; Eh |
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