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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jun-2022 | IM3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3363.55351658; Eh | ||||
17-Jun-2022 | IM5_truncated-decarbonylation-TS | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -2742.27981033; Eh | ||||
17-Jun-2022 | IM3_truncated-COinsertion-TS | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -2665.90241222; Eh | ||||
17-Jun-2022 | IM5 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3439.88427184; Eh | ||||
17-Jun-2022 | tbuco2h | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -346.789863339; Eh | ||||
17-Jun-2022 | TS1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -3363.52028021; Eh | ||||
17-Jun-2022 | TS2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -3439.88420077; Eh | ||||
5-Jun-2022 | enoneTS | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1630.75208872; Eh | ||||
5-Jun-2022 | cyclopropanol | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -423.896130327; Eh | ||||
5-Jun-2022 | TS4-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1630.76532433; Eh |
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