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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2023 | picene_BrH_O | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP | -3495.64920814; Eh | ||||
30-Jan-2023 | picene_Br_OH | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP | -3495.63571230; Eh | ||||
30-Jan-2023 | pd_picyne_3_pph3_int_5_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP GEN | -3697.58925876; 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_3_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP GEN | -3697.54119912; Eh | ||||
30-Jan-2023 | ni_c2_t7h_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.33333020; Eh | ||||
30-Jan-2023 | oxydipicene_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1765.80872052; Eh | ||||
30-Jan-2023 | t7h_pmm_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -2534.19471534; Eh | ||||
30-Jan-2023 | t7h_mmm_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -2534.18062394; Eh | ||||
30-Jan-2023 | t7h_ppm_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -2534.19471533; Eh |
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