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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Jun-2022 | enoneTS-triplet | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1630.73723407; Eh | ||||
5-Jun-2022 | TS1-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1664.76032501; Eh | ||||
5-Jun-2022 | TS1-dash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1664.72554149; Eh | ||||
5-Jun-2022 | TS1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1680.97628311; Eh | ||||
5-Jun-2022 | IM8 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1647.03925672; Eh | ||||
5-Jun-2022 | TS3-dash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -3727.81717602; Eh | ||||
5-Jun-2022 | TS4 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1647.00916416; Eh | ||||
5-Jun-2022 | TS3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1646.99965309; Eh | ||||
5-Jun-2022 | enoneTS | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1630.75208872; Eh | ||||
5-Jun-2022 | TS4-dashdash-triplet | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1630.73367939; Eh |
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