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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Apr-2022 | I | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GENECP | -11.5715753029; Eh | ||||
1-Apr-2022 | dmbpy | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -574.041208723; Eh | ||||
1-Apr-2022 | CNpy | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -340.533934275; Eh | ||||
1-Apr-2022 | TSoxad1-1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G(D) GENECP | -986.387516393; Eh | ||||
1-Apr-2022 | prodhom1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -463.323791498; Eh | ||||
1-Apr-2022 | prodhet | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -641.189404359; Eh | ||||
1-Apr-2022 | 1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -243.036086302; Eh | ||||
1-Apr-2022 | i14-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1562.44758978; Eh | ||||
1-Apr-2022 | i14-hom1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1206.71674640; Eh | ||||
1-Apr-2022 | TSoxad1-CNpy-1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) GENECP | -1326.97525967; Eh |
Results 1-10 of 15 (Search time: 0.002 seconds).