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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-ppy-SCF3 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G* GENECP | -1749.02702700; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppySCF3-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G* GENECP | -1748.96966337; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppySCF3-2+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G* GENECP | -1748.66376086; Eh |
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