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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2023 | ni_picyne_3_ts_2_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -4042.24614404; Eh | ||||
30-Jan-2023 | oxydipicene_ts_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1765.78911410; Eh | ||||
30-Jan-2023 | ni_picyne_3_ts_3_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -4042.24630297; 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 | ni_picyne_3_ts_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -4042.22295730; Eh | ||||
30-Jan-2023 | ni_picyne_3_ts_4_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -4042.24323255; 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 |
Results 11-17 of 17 (Search time: 0.001 seconds).