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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-May-2023 | TS6_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -3983.87491793; Eh | ||||
16-May-2023 | TS6_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -3983.88291201; Eh | ||||
5-Jul-2023 | F_TS5_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -4606.34822619; Eh | ||||
5-Jul-2023 | F_TS5_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -4606.34165727; Eh | ||||
30-Jan-2023 | ni_picyne_2_ts_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -3197.50854914; Eh | ||||
30-Jan-2023 | ni_picyne_4_ts_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -4886.86640362; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_ts_2_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP GEN | -3697.52333609; Eh | ||||
30-Jan-2023 | t7h_pmm_ppm_opt_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -2534.09653624; Eh | ||||
30-Jan-2023 | t7h_mmm_pmm_opt_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -2534.11011575; Eh | ||||
15-Jun-2023 | t7h_pmm_ppm_opt_ts_bis | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -2534.12996405; Eh |
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- 163 Gaussian