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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Dec-2022 | /other_bases/DABCO DABCO-proS-2-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2857.766375; Eh | ||||
26-Dec-2022 | /other_bases/TEA TEA-proR-1-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2804.8412866; Eh | ||||
26-Dec-2022 | /other_bases/TEA TEA-proR-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2804.8346787; Eh | ||||
26-Dec-2022 | /Redox Cu1_heterocoupled_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2343.9109122; Eh | ||||
26-Dec-2022 | /Redox LCu1HFIP_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2059.6606964; Eh | ||||
26-Dec-2022 | /Redox LCu1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1269.9599882; Eh | ||||
26-Dec-2022 | /Redox HFIP2__SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ CC-PVTZ GENECP | -1579.8065069; Eh | ||||
26-Dec-2022 | /Redox A__SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -649.3483626; Eh | ||||
26-Dec-2022 | /Redox H2O_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -76.4721487; Eh | ||||
16-Sep-2022 | /Cationic_system/SP i5-+-s-SP | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3070.0918962; Eh |
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- 3986 Gaussian