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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2021 | M2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1415.64764348; Eh | ||||
6-Mar-2021 | M0_-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.83333442; Eh | ||||
6-Mar-2021 | M1-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.85307912; Eh | ||||
6-Mar-2021 | M5-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1494.26166950; Eh | ||||
6-Mar-2021 | N3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1495.43387109; Eh | ||||
6-Mar-2021 | N2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1495.44785197; Eh | ||||
6-Mar-2021 | A0 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.81336562; Eh | ||||
6-Mar-2021 | A1 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.84616664; Eh | ||||
6-Mar-2021 | A1-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1339.43136153; Eh | ||||
6-Mar-2021 | A2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1339.46006701; Eh |
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