Browsing by Title
Showing results 9130 to 9149 of 63063
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Sep-2022 | /Cl_system i2-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -2345.77725685; Eh | ||||
16-Sep-2022 | /Cl_system i3-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3463.07891043; Eh | ||||
16-Sep-2022 | /Cl_system i4-Cl-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3219.99760583; Eh | ||||
16-Sep-2022 | /Cl_system i4-Cl-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -3220.01997259; Eh | ||||
16-Sep-2022 | /Cl_system i4-Cl-t-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G* GENECP | -3220.01997259; Eh | ||||
16-Sep-2022 | /Cl_system i5-Cl-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.74269973; Eh | ||||
16-Sep-2022 | /Cl_system i5-Cl-s-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.74269973; Eh | ||||
16-Sep-2022 | /Cl_system i5-Cl-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.73547997; Eh | ||||
16-Sep-2022 | /Cl_system i5-Cl-t-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.73547996; Eh | ||||
16-Sep-2022 | /Cl_system i6-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.76759517; Eh | ||||
16-Sep-2022 | /Cl_system TS34-Cl | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3463.05838201; Eh | ||||
16-Sep-2022 | /Cl_system TS45-Cl-oss-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.68464583; Eh | ||||
16-Sep-2022 | /Cl_system TS45-Cl-s-c | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.66943279; Eh | ||||
16-Sep-2022 | /Cl_system TS45-Cl-t-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.68868397; Eh | ||||
16-Sep-2022 | /Cl_system TS56-Cl-s-N | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.74128486; Eh | ||||
16-Sep-2022 | /Cl_system/SP i1-Cl-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -2656.060745; Eh | ||||
16-Sep-2022 | /Cl_system/SP i2-Cl-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -2346.29116; Eh | ||||
16-Sep-2022 | /Cl_system/SP i3-Cl-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3463.8249605; Eh | ||||
16-Sep-2022 | /Cl_system/SP i4-Cl-oss-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** GENECP | -3220.6900402; Eh | ||||
16-Sep-2022 | /Cl_system/SP i4-Cl-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3220.6845181; Eh |