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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jun-2020 | TS2_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6338414; Eh | ||||
23-Jun-2020 | 3_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6415607; Eh | ||||
23-Jun-2020 | TS2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.5924074; Eh | ||||
23-Jun-2020 | TS3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6214609; Eh | ||||
23-Jun-2020 | 2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6171856; Eh | ||||
23-Jun-2020 | 3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6776097; Eh | ||||
23-Jun-2020 | 4 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6859534; Eh | ||||
23-Jun-2020 | TS4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6446844; Eh | ||||
23-Jun-2020 | 4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.7025235; Eh | ||||
28-Jul-2022 | dmbutanoic_TSIII-IV_carbonyl-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2797171; Eh |
Results 191-200 of 437 (Search time: 0.001 seconds).