Browsing by Subject verruculogen synthase
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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_B_I | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0090777; Eh | ||||
1-Oct-2019 | system_B_P | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0142676; Eh | ||||
1-Oct-2019 | system_B_S-oxo | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9976285; Eh | ||||
1-Oct-2019 | system_B_TS-1c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9729202; Eh | ||||
1-Oct-2019 | system_B_TS-2c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3753.9682069; Eh | ||||
1-Oct-2019 | system_P_F-O2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4359805; Eh | ||||
1-Oct-2019 | system_P_F-O2-allyl | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.435498; Eh | ||||
1-Oct-2019 | system_P_I | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0248789; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_F-O2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4344619; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_F-O2-allyl | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4410251; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_P | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3754.0323569; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_S-O2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4151674; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_TS-3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4155143; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_TS-4 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.415279; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_TS-5b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.416934; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_TS-5d | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4058222; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_TS-6b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4114709; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_V-a-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4347581; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_V-b-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.4270089; Eh | ||||
1-Oct-2019 | system_P_isopentenyl_rotation_V-c-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3904.416695; Eh |