Browsing by Author Miłaczewska, Anna
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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_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 | ||||
1-Oct-2019 | system_P_y224a_TS-1b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3447.5897103; Eh | ||||
1-Oct-2019 | system_P_y224a_TS-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3447.5872284; Eh | ||||
1-Oct-2019 | system_with_ascorbate_TS-a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0119238; Eh | ||||
1-Oct-2019 | system_with_ascorbate_TS-b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0002228; Eh | ||||
1-Oct-2019 | system_with_ascorbate_TS-c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3537.9880703; Eh | ||||
1-Oct-2019 | system_with_ascorbate_V-a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0762533; Eh | ||||
1-Oct-2019 | system_with_ascorbate_V-a_radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.02797; Eh |