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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2018 | VCo4_S0_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7217.44449810; Eh | |||
 | 7-Oct-2020 | 2a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -3616.37762068; Eh | |||
 | 14-May-2018 | /NbL TS2-activ_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 20-Nov-2020 | GD2Fe4H2O_6_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.72154724; Eh | |||
 | 16-Feb-2018 | Compound3apostrophe | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -6168.34694731; Eh | |||
 | 16-Feb-2018 | Compound5apostrophe | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | - | -6092.84018420; Eh | |||
 | 16-Feb-2018 | Compound1 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6267.67537170; Eh | |||
 | 16-Feb-2018 | Compound3 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6168.37906586; Eh | |||
 | 16-Feb-2018 | Compound5 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -6092.77329781; Eh | |||
| 7-Oct-2020 | 1b | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3832.76204976; Eh |
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