Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | system_B_I | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3754.0090777; Eh | ||
![]() | system_B_P | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3754.0142676; Eh | ||
![]() | system_B_S-oxo | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9976285; Eh | ||
![]() | system_B_TS-1c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9729202; Eh | ||
![]() | system_B_TS-2c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9682069; Eh | ||
![]() | system_P_F-O2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4359805; Eh | ||
![]() | system_P_F-O2-allyl | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.435498; Eh | ||
![]() | system_P_I | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3754.0248789; Eh | ||
![]() | system_P_P | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3754.0308831; Eh | ||
![]() | system_P_P-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3754.0257705; Eh | ||
![]() | system_P_S-O2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4114922; Eh | ||
![]() | system_P_S-oxo | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3754.0016016; Eh | ||
![]() | system_P_S-oxo-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9945746; Eh | ||
![]() | system_P_TS-1 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.991037; Eh | ||
![]() | system_P_TS-1b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9862152; Eh | ||
![]() | system_P_TS-2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9950622; Eh | ||
![]() | system_P_TS-3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4104132; Eh | ||
![]() | system_P_TS-4 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4225257; Eh | ||
![]() | system_P_TS-5a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4113531; Eh | ||
![]() | system_P_TS-5c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4040473; Eh | ||
![]() | system_P_TS-6a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4096506; Eh | ||
![]() | system_P_TS-rot | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3753.9798317; Eh | ||
![]() | system_P_V-5a-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4289386; Eh | ||
![]() | system_P_V-5c-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.4171923; Eh | ||
![]() | system_P_V-6a-radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -3904.427151; Eh |
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