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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2019 | F_radical | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -99.7600951; Eh | ||||
30-Apr-2019 | c2F | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2498.2101897; Eh | ||||
30-Apr-2019 | TS_c2p_c3_D_sec | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* | -2497.62389047; Eh | ||||
30-Apr-2019 | TS_c2p_c3_D_pri | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* | -2497.62389047; Eh | ||||
30-Apr-2019 | Ms_c2F | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2267.0919587; Eh | ||||
30-Apr-2019 | c2_D_sec | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* | -2497.65647649; Eh | ||||
30-Apr-2019 | c2_D_pri | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* | -2497.65647649; Eh | ||||
30-Apr-2019 | c2x-p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2537.5463538; Eh | ||||
30-Apr-2019 | Ms_c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2267.1247567; Eh | ||||
30-Apr-2019 | c2-p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2537.5523797; Eh |
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