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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Nov-2018 | /water/complexes aq-sfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1442.8272733; Eh | ||||
8-Nov-2018 | /water/complexes aq-sfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1903.3566532; Eh | ||||
8-Nov-2018 | /water/complexes aq-shcunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -765.7921263; Eh | ||||
8-Nov-2018 | /water/complexes aq-shfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1443.2535638; Eh | ||||
8-Nov-2018 | /water/complexes aq-shfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1903.8470639; Eh | ||||
8-Nov-2018 | /water/complexes aq-scncunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -858.044759; Eh | ||||
8-Nov-2018 | /water/complexes aq-scnfecl2sextup_bo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1535.4902519; Eh | ||||
8-Nov-2018 | /water/complexes aq-scnfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1996.1068772; Eh | ||||
8-Nov-2018 | /water/complexes aq-piridinacunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -615.1481853; Eh | ||||
8-Nov-2018 | /water/complexes aq-piridinafecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1292.5842791; Eh |
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