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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-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.3977219; Eh | ||||
28-Jan-2021 | /Single_points Co-ppy-SCF3-+-q | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.2038711; Eh | ||||
28-Jan-2021 | /Single_points Co-SCF3ppy-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.3569657; Eh | ||||
28-Jan-2021 | /Single_points TS1-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.349035; Eh | ||||
28-Jan-2021 | /Single_points Co-ppy-SCF3-d-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.2301478; Eh | ||||
28-Jan-2021 | /Single_points TS1-+2-t-f4-bs2_BAD | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1748.969152; Eh | ||||
28-Jan-2021 | /Single_points Co-ppy-SCF3-t-2+-NFa | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1748.9854868; Eh | ||||
28-Jan-2021 | /Optimizations Co-ppy-SCF3-d-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | LANL2DZ 6-31G* GENECP | -1748.84799313; Eh | ||||
28-Jan-2021 | /Single_points TS2-d-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.2084176; Eh | ||||
28-Jan-2021 | /Single_points q-Co-ppySCF3-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** GENECP | -1749.2296195; Eh |
Results 1-10 of 24 (Search time: 0.002 seconds).