Search
Add filters:
Use filters to refine the search results.
Item hits:
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 | ||||
16-Feb-2018 | Compound7 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6267.36901769; Eh | ||||
16-Feb-2018 | PCo4_S2prime_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.53814518; Eh | ||||
20-Nov-2020 | GD2Fe4O_7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.58276659; Eh | ||||
7-Oct-2020 | 1a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -3616.85678352; Eh | ||||
16-Feb-2018 | Compound4 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -6168.78056207; Eh | ||||
7-Oct-2020 | 2a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -3616.37762068; Eh | ||||
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 | Compound1 | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -6267.67537170; Eh |
Results 1-10 of 386 (Search time: 0.0 seconds).
Discover
Subject