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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2021 | A-TS0-3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.39017145; Eh | ||||
6-Mar-2021 | A-TS1-2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40955501; Eh | ||||
6-Mar-2021 | A-TS5-6-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1418.00374863; Eh | ||||
6-Mar-2021 | M-TS0_-6-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1495.40342472; Eh | ||||
6-Mar-2021 | M-TS2_-3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.83680608; Eh | ||||
6-Mar-2021 | N-TS0_-5-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1495.42576678; Eh | ||||
6-Mar-2021 | A-TS3_-4-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40721174; Eh | ||||
22-Aug-2022 | /Gaussian TS3Aox | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1559.35860485; Eh | ||||
22-Aug-2022 | /Gaussian TS3Box | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1404.41976060; Eh | ||||
22-Aug-2022 | /Gaussian TS0ox | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1558.16868940; Eh |
Results 21-30 of 32 (Search time: 0.001 seconds).