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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2022 | /enamine/DCM TS2c_concerted_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G(D) | -1885.60307781; Eh | ||||
9-Nov-2022 | IM3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP | -1361.21653932; 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 | /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_TA_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4355.95512276; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_CA_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4355.95318301; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_TT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GENECP | -4320.07636395; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_CA_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | GENECP | -4320.06127371; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_CT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GENECP | -4320.07215131; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_TT_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4280.75795019; Eh |
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