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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 13-Dec-2018 | V18_12-6_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -19.08635647; Eh | |||
![]() | 13-Dec-2018 | V18_16-2_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
![]() | 13-Dec-2018 | V18_18-0_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -19.79511607; Eh | |||
![]() | 13-Dec-2018 | V18_8-10_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -18.38877688; Eh | |||
![]() | 16-Feb-2018 | VCo4_S0_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7217.44449810; Eh | |||
![]() | 16-Feb-2018 | VCo4_S0_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7217.44449809; Eh | |||
![]() | 16-Feb-2018 | VCo4_S1_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7216.75887995; Eh | |||
![]() | 16-Feb-2018 | VCo4_S1_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7216.75887992; Eh | |||
![]() | 16-Feb-2018 | VCo4_S1prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7217.23402842; Eh | |||
![]() | 16-Feb-2018 | VCo4_S1prime_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7217.23402837; Eh | |||
![]() | 16-Feb-2018 | VCo4_S2_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7216.08430553; Eh | |||
![]() | 16-Feb-2018 | VCo4_S2_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7216.08430785; Eh | |||
![]() | 16-Feb-2018 | VCo4_S3_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7291.89649374; Eh | |||
![]() | 16-Feb-2018 | VCo4_S3_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7291.89649367; Eh | |||
![]() | 16-Feb-2018 | VCo4_S3prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7292.52608941; Eh | |||
![]() | 16-Feb-2018 | VCo4_S3prime_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7292.52609075; Eh | |||
![]() | 16-Feb-2018 | VCo4_S4_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7291.27296114; Eh | |||
![]() | 16-Feb-2018 | VCo4_S4_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7291.27296159; Eh | |||
![]() | 16-Feb-2018 | VCo4_TS_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7292.49247858; Eh | |||
![]() | 16-Feb-2018 | VCo4_TS_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7292.49247852; Eh |