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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2021 | M-TS2_-3 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1415.62088337; Eh | ||||
6-Mar-2021 | M2_ | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1415.64500495; Eh | ||||
6-Mar-2021 | M3 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1415.68205880; Eh | ||||
6-Mar-2021 | M3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.84615469; Eh | ||||
6-Mar-2021 | M2_-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.85682316; Eh | ||||
6-Mar-2021 | M2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.85099370; Eh | ||||
6-Mar-2021 | N1 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1494.28967801; Eh | ||||
6-Mar-2021 | N-TS0-2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1494.24863584; Eh | ||||
6-Mar-2021 | N-TS2-3 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1494.22677181; Eh | ||||
6-Mar-2021 | N2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1494.25682323; Eh |
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