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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2023 | ts_2_path_a_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3636.11718944; Eh | ||||
17-Oct-2023 | ts_3_path_a_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3636.14370614; Eh | ||||
5-Jun-2022 | TS4-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1630.76532433; Eh | ||||
5-Jun-2022 | TS4-dash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1630.70134007; 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 | ||||
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 | TS1-dashdash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -1664.76032501; Eh |
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- 3 RCCSD