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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-ppySCF3-2+-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 | ||||
28-Jan-2021 | /Optimizations TS3-+2-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.60651583; Eh |
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