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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Bach_eth_system Bach_eth_CA_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4280.74246068; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_CT_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4280.75404494; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.77919553; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_fragmentation | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -4356.02467828; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_CA_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4355.95318301; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_CT_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4355.96350868; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_CT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4355.96355296; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_trans_TS2 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GEN | -4355.98072568; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_TA_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4355.95512276; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_cis_TS2 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GEN | -4355.97960840; Eh |
Results 11-20 of 79 (Search time: 0.001 seconds).