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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2018 | 3_MECP | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1051.05514145; Eh | |||
 | 8-May-2018 | 4_MECP | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1129.61654298; Eh | |||
 | 8-May-2018 | 4_R_TD | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06; TD-FC | lanl2dz; 6-31+g(d) | -979.424294427; Eh | |||
 | 8-May-2018 | 2_MECP | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1106.39879482; Eh | |||
 | 8-May-2018 | 1_3Int1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1161.76718038; Eh | |||
 | 8-May-2018 | 1_MECP | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1161.73960331; Eh | |||
 | 13-Jul-2018 | /M06_calculations bh_c5_O2_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -1620.80162076; Eh | |||
 | 13-Jul-2018 | /M06_calculations bh_MECP_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -1620.79314396; Eh | |||
 | 13-Jul-2018 | /M06_calculations bh_O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -150.298142864; Eh | |||
 | 11-May-2021 | MECP-3C-osC-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1275.55942465; Eh |
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