Browsing by Subject fumitremorgin B endoperoxidase
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Oct-2019 | system_P_P | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0308831; Eh | |||
![]() | 1-Oct-2019 | system_P_P-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0257705; Eh | |||
![]() | 1-Oct-2019 | system_P_S-O2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4114922; Eh | |||
![]() | 1-Oct-2019 | system_P_S-oxo | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0016016; Eh | |||
![]() | 1-Oct-2019 | system_P_S-oxo-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9945746; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-1 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.991037; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-1b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9862152; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9950622; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4104132; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-4 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4225257; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-5a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4113531; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-5c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4040473; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-6a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4096506; Eh | |||
![]() | 1-Oct-2019 | system_P_TS-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9798317; Eh | |||
![]() | 1-Oct-2019 | system_P_V-5a-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4289386; Eh | |||
![]() | 1-Oct-2019 | system_P_V-5c-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4171923; Eh | |||
![]() | 1-Oct-2019 | system_P_V-6a-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.427151; Eh | |||
![]() | 1-Oct-2019 | system_P_y224a_P | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3447.6294769; Eh | |||
![]() | 1-Oct-2019 | system_P_y224a_S-oxo | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3447.6026177; Eh | |||
![]() | 1-Oct-2019 | system_P_y224a_S-oxo-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3447.6027899; Eh |