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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2022 | IM7 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -1096.62643732; Eh | ||||
30-May-2022 | IM1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -1207.72645697; Eh | ||||
30-May-2022 | IM0 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -1207.74237156; Eh | ||||
30-May-2022 | IM3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -978.765751371; Eh | ||||
5-Jun-2022 | IM1-dash-freq | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -1664.74979753; Eh | ||||
5-Jun-2022 | TS2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -1875.96989634; Eh |
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