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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | gas_dostransph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.558205; Eh | ||||
3-Oct-2019 | thf_dosmet240pf3new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -4021.2410075; Eh | ||||
3-Oct-2019 | thf_dostransPh240 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -4811.9643696; Eh | ||||
9-Nov-2018 | /vacuum/complexes ohfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1120.25232745; Eh | ||||
9-Nov-2018 | /vacuum/complexes ifecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1516.24050002; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ofecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1581.10938585; Eh | ||||
9-Nov-2018 | /vacuum/complexes clfecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1965.03366748; Eh | ||||
9-Nov-2018 | /vacuum/complexes shfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1443.22598903; Eh | ||||
9-Nov-2018 | /vacuum/complexes hfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1044.96613188; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1276.05239404; Eh |
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