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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | thf_onemetBb | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -3200.3852131; Eh | ||||
3-Oct-2019 | thf_dostranspf3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -4021.2318852; Eh | ||||
3-Oct-2019 | thf_dosmet240ph3freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5631103; Eh | ||||
3-Oct-2019 | gas_dosmet240 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -3661.4914595; Eh | ||||
3-Oct-2019 | dmf_dosmet240b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -3661.5065429; Eh |
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