Browsing by Author Pisanu, Federico
Showing results 1 to 17 of 17
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2024 | AcO_H2O_7 | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -763.760745242; Eh | |||
 | 10-May-2024 | CuHHSB_am_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1874.75126160; Eh | |||
 | 10-May-2024 | CuHHSB_am_AcO-trans | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1874.75147676; Eh | |||
 | 10-May-2024 | CuHHSB_am_H2O | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1722.54133998; Eh | |||
 | 10-May-2024 | CuHHSB_im_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1874.28186520; Eh | |||
 | 10-May-2024 | CuHHSB_im_H2O | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1722.07604322; Eh | |||
 | 10-May-2024 | CuHIN_am_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1890.78523384; Eh | |||
 | 10-May-2024 | CuHIN_am_H2O | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1738.57510149; Eh | |||
 | 10-May-2024 | CuHTSC-kN_am_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -2022.00121328; Eh | |||
 | 10-May-2024 | CuHTSC-kS_am_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -2022.01285334; Eh | |||
 | 10-May-2024 | CuHTSC-kS_am_H2O | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1869.80106706; Eh | |||
 | 10-May-2024 | H2O_14 | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1070.28441612; Eh | |||
 | 10-May-2024 | H2O_14_H | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1070.74424028; Eh | |||
 | 10-May-2024 | H2O_8 | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -611.579384660; Eh | |||
 | 10-May-2024 | HHSB | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1449.40950886; Eh | |||
 | 20-Jan-2025 | Me2phen_Cu_H2O_2 | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1000.33469887; Eh | |||
 | 10-May-2024 | TO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1241.87416378; Eh |