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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jan-2021 | /Single_points Co-ppy-SCF3 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** GENECP | -1749.4124427; Eh | ||||
28-Jan-2021 | /Single_points Co-ppySCF3 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** GENECP | -1749.349029; Eh | ||||
28-Jan-2021 | /Single_points TS1-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** GENECP | -1749.3408274; Eh | ||||
28-Jan-2021 | /Single_points Co-ppy-SCF3-s-2+-Ft-SP_NOT_GOOD | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** GENECP | -1748.9658554; Eh | ||||
28-Jan-2021 | /Single_points Co-ppySCF3-2+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** GENECP | -1749.0313536; Eh | ||||
28-Jan-2021 | /Single_points MECP1-bs2-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** GENECP | -1749.3945753; Eh | ||||
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 TS1-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G* GENECP | -1748.96058500; 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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