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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Sep-2018 | 1_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86512279; Eh | ||||
6-Sep-2018 | Al3+-AB-peptide_AMBER98SB | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.14180437; Eh | ||||
6-Sep-2018 | Al3+-AB-peptide_CHARMM22 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.15553393; Eh | ||||
1-Apr-2022 | i0-c | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -1424.50766736; Eh | ||||
1-Apr-2022 | I | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GENECP | -11.5715753029; Eh | ||||
1-Apr-2022 | i13-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -1902.99151145; Eh | ||||
1-Apr-2022 | i2x-1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -986.511922484; Eh | ||||
1-Apr-2022 | i3-2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -1504.95422952; Eh | ||||
1-Apr-2022 | i12 | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -1083.85405820; Eh | ||||
1-Apr-2022 | dmbpy | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -574.041208723; Eh |
Results 171-180 of 250 (Search time: 0.002 seconds).