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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jan-2021 | /Optimizations Co-ppySCF3-+_q | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.85210958; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppySCF3-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.97719291; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppySCF3-2+-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.66136773; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-t-2+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.61071764; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppySCF3-+-d | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.86034129; Eh | ||||
11-May-2021 | B | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1275.58678162; Eh | ||||
11-May-2021 | osC_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1283.15630682; Eh | ||||
11-May-2021 | O2-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -150.250838254; Eh | ||||
11-May-2021 | osB_bis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1283.15456674; Eh | ||||
11-May-2021 | 3Bbis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1275.55379673; Eh |
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