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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | ||||
17-Jul-2019 | NiCOD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -793.391945770; Eh | ||||
17-Jul-2019 | Post-TS2-adduct-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -2017.82202830; Eh | ||||
1-Dec-2017 | /Racemization/Scan_H Scan_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.811400163; Eh | ||||
1-Dec-2017 | /Racemization/Scan_H/TS_FAIL TS_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -783.832304928; Eh | ||||
29-Sep-2017 | 7major_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -4183.24726772; Eh | ||||
29-Sep-2017 | 1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -440.126977109; Eh | ||||
29-Sep-2017 | 4_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2765.21130896; Eh | ||||
29-Sep-2017 | 5_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2123.19469209; Eh | ||||
29-Sep-2017 | 2_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | lanl2dz; 6-31+g(d) | -2354.69754347; Eh |
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