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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 d-Co-ppySCF3-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.233539; Eh | ||||
28-Jan-2021 | /Single_points Co-ppySCF3-2+-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.0327711; Eh | ||||
28-Jan-2021 | /Single_points MECP1-bs2-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.3977942; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1749.01096832; Eh | ||||
28-Jan-2021 | /Single_points TS3-t-2+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1748.9691879; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-q-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.81743254; Eh | ||||
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 TS2-Co+-d | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.83273464; Eh | ||||
28-Jan-2021 | /Optimizations TS1-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.96733843; Eh |
Results 11-20 of 24 (Search time: 0.002 seconds).