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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -150.298142864; 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 |
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