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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_int_1_c2_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.0836503; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_2_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.24877916; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_4_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.26314856; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_3_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.27771601; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.22308025; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_1_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.0979515; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_2_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.1206112; Eh | ||||
30-Jan-2023 | ni_picyne_3_int_3_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.1500654; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_int_4_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP GEN | -3697.58287440; 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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