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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jan-2020 | ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.94593729; Eh | ||||
10-Jan-2020 | ts1 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.298661818926; Eh | ||||
10-Jan-2020 | ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.97091846; Eh | ||||
10-Jan-2020 | ts2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.333409097173; Eh | ||||
10-Jan-2020 | ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.99937839; Eh | ||||
10-Jan-2020 | ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.97413196; Eh | ||||
10-Jan-2020 | TS1_M062X_tol | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.16687491; Eh | ||||
10-Jan-2020 | TS1_M062X_pca | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.18591934; Eh | ||||
10-Jan-2020 | TS2_PM7_tol | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.211273866438; Eh | ||||
10-Jan-2020 | ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.348540700327; Eh |
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