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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /fDavies_Ph fDavies_Ph_TA_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | GENECP | -14577.8430934; Eh | ||||
2-Mar-2023 | Cl- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVPP | -460.037593670; Eh | ||||
9-Jan-2024 | /model_system TS9_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GENECP | -1553.81347787; Eh |
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