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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_CT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GENECP | -4547.71113927; 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 | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TT_TS1_CBr3_log | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -9500.96821431; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_SiH3 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -2039.96069488; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_CBr3 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -9500.95671670; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TT_TS1_Cl | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2208.86302262; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_Cl | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2208.85244919; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_Me | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1788.58315082; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_I | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1760.03506717; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_trans_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -4320.09035170; Eh |
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