Browsing by Author Guo, Wentao
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Feb-2023 | /anion_SPh 40_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.29909494; Eh | ||||
13-Feb-2023 | /anion_SPh 40_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.29909494; Eh | ||||
13-Feb-2023 | /anion_SPh 41_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.33861037; Eh | ||||
13-Feb-2023 | /anion_SPh 41_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.33780172; Eh | ||||
13-Feb-2023 | /anion_SPh 42_anion_a | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.30994719; Eh | ||||
13-Feb-2023 | /anion_SPh 42_anion_b | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1282.31087534; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_CA_TS1_ | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4280.74246068; Eh | ||||
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_cis_lactone | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.84064246; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_cis_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4280.76862866; 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_CT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4280.75412256; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_fragmentation | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4280.81033971; 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 | /Bach_eth_system Bach_eth_TA_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4280.74571670; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_TA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4280.74577441; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_trans_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.84268342; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_trans_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4280.77041309; 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 | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_TT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4280.75803645; Eh |