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_with_ascorbate_V-b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.059158; Eh | |||
 | 1-Oct-2019 | system_with_ascorbate_V-b_radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0233184; Eh | |||
 | 1-Oct-2019 | system_with_ascorbate_V-c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0519714; Eh | |||
 | 1-Oct-2019 | system_with_ascorbate_V-c_radical | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0068222; Eh | |||
 | 23-Jun-2020 | TS1 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.5806141; Eh | |||
 | 23-Jun-2020 | TS1B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.1629748; Eh | |||
 | 23-Jun-2020 | TS2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.5924074; Eh | |||
 | 23-Jun-2020 | TS2_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6338414; Eh | |||
 | 23-Jun-2020 | TS3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6214609; Eh | |||
 | 23-Jun-2020 | TS4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6446844; Eh | |||
 | 23-Jun-2020 | TS4B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6579274; Eh | |||
 | 23-Jun-2020 | TS5 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.5904823; Eh | |||
 | 23-Jun-2020 | TS5_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.0999699; Eh | |||
 | 23-Jun-2020 | TS5B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.653199; Eh | |||
 | 23-Jun-2020 | TS6_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.1158661; Eh | |||
 | 23-Jun-2020 | TS6B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6565273; Eh | |||
 | 23-Jun-2020 | TSr | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.5927499; Eh |