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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Mar-2021 | A4-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1339.43814650; Eh | |||
![]() | 6-Mar-2021 | A5-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1418.02292158; Eh | |||
![]() | 6-Mar-2021 | M-TS0-1 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1415.64263579; Eh | |||
![]() | 6-Mar-2021 | M1 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1415.67874428; Eh | |||
![]() | 6-Mar-2021 | M0-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.84503537; Eh | |||
![]() | 6-Mar-2021 | M6-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1495.44886793; Eh | |||
![]() | 6-Mar-2021 | M4-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31G* GENECP | -1416.82446681; 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 |
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