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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 2a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.847059045; Eh | ||||
17-Jan-2019 | /L3 1e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1445.96030917; Eh | ||||
17-Jan-2019 | /L3 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1369.97761975; Eh | ||||
26-Jan-2017 | 3a-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.803108262; Eh | ||||
11-Feb-2022 | TpBr3CuN_t_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1886.00803414; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v4 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.67186850; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) 3I0ad-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2233.75524633; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) 3I8-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2233.81776636; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v5 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.67684814; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) 3I0ad-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2194.42346857; Eh |
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