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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2023 | pd_picyne_3_pph3_int_2_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -3701.1030119; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_ts_1_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -3700.9956025; Eh | ||||
30-Jan-2023 | oxydipicene_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1767.6357852; Eh | ||||
30-Jan-2023 | t7h_pmm_ppm_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -2536.6953098; Eh | ||||
30-Jan-2023 | t7h_mmm_pmm_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -2536.7100187; Eh | ||||
15-Jun-2023 | t7h_pmm_ppm_spe_bis | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -2536.7305642; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_int_5_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -3701.1366379; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_int_1_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -3701.0278685; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_int_3_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -3701.0946303; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_ts_3_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -3701.1223793; Eh |
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