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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2018 | Compound6 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -5979.48907113; Eh | |||
 | 10-Dec-2018 | d01-a3pmo12-opt-pcm_com | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | - | -4163.19533810; Eh | |||
 | 16-Feb-2018 | Compound7 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6267.36901769; Eh | |||
| 7-Oct-2020 | 1a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -3616.85678352; Eh | |||
 | 14-May-2018 | /NbL TS2-activ_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 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 | |||
| 7-Oct-2020 | 1b | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3832.76204976; Eh | |||
 | 16-Feb-2018 | Compound4apostrophe | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6168.81239968; Eh |
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