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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | dmf_onemetBph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3082.3838016; Eh | ||||
3-Oct-2019 | dmf_onemetBpf3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3380.2403532; Eh | ||||
3-Oct-2019 | dmf_dostrans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3661.532295; Eh | ||||
2-May-2019 | TS1noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point TS | RB3LYP | - | -2756.80455806; Eh | ||||
3-Oct-2019 | thf_dosmet240trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3661.5289913; Eh | ||||
3-Oct-2019 | thf_dostrans240b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3661.5285445; Eh | ||||
3-Oct-2019 | thf_dostransph3new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5674494; Eh | ||||
3-Oct-2019 | thf_dostransph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5674494; Eh | ||||
3-Oct-2019 | thf_dosmet240ph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5605606; Eh | ||||
2-May-2019 | TS4synsiA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point TS | RB97D | - | -2678.81640798; Eh |
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