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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-tiofenoyh2o5_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -973.25454; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenozncl3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2161.1075909; Eh | ||||
8-Nov-2018 | /water/complexes aq-xeZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2364.1097908; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenozrome3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -945.5392459; Eh | ||||
8-Nov-2018 | /water/complexes aq-xesnme3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -138.4878129; Eh | ||||
8-Nov-2018 | /water/complexes aq-xewco5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -649.4419664; Eh | ||||
8-Nov-2018 | /water/complexes aq-xeyh2o5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -435.7593212; Eh | ||||
8-Nov-2018 | /water/complexes aq-xenbnh24_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -296.3192615; Eh | ||||
8-Nov-2018 | /water/complexes aq-xek_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | sdd | -43.7977133; Eh | ||||
8-Nov-2018 | /water/complexes aq-xefecl3bai_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1520.2067579; Eh |
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