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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_ts_3_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP GEN | -3697.57085953; 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 | |||
 | 30-Jan-2023 | ni_picyne_4_int_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4886.87405179; Eh | |||
 | 30-Jan-2023 | ni_picyne_4_ts_1_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4890.6092939; 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 | ni_picyne_4_int_1_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4890.6188944; 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 | |||
 | 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_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP GEN | -3697.46620095; Eh | |||
 | 30-Jan-2023 | pd_picyne_3_pph3_int_2_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP GEN | -3697.54943704; Eh |
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