Browsing by Author Besora, Maria
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2018 | /vacuum/complexes healcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1626.13851632; Eh | ||||
9-Nov-2018 | /vacuum/complexes heaucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1519.27433886; Eh | ||||
9-Nov-2018 | /vacuum/complexes heaucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -231.517342266; Eh | ||||
9-Nov-2018 | /vacuum/complexes heauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -481.584261887; Eh | ||||
9-Nov-2018 | /vacuum/complexes heconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -430.541951007; Eh | ||||
9-Nov-2018 | /vacuum/complexes hecrh2o5trip | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -471.515650046; Eh | ||||
9-Nov-2018 | /vacuum/complexes hecro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -315.558996738; Eh | ||||
9-Nov-2018 | /vacuum/complexes hecuch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -240.158261904; Eh | ||||
9-Nov-2018 | /vacuum/complexes hecucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -293.099913289; Eh | ||||
9-Nov-2018 | /vacuum/complexes hecunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -369.381175428; Eh | ||||
9-Nov-2018 | /vacuum/complexes hefecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1046.96262702; Eh | ||||
9-Nov-2018 | /vacuum/complexes hefecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1507.71533987; Eh | ||||
9-Nov-2018 | /vacuum/complexes hefecl3bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1507.55404544; Eh | ||||
9-Nov-2018 | /vacuum/complexes hefeco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -580.188656807; Eh | ||||
9-Nov-2018 | /vacuum/complexes hegacl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1385.71769016; Eh | ||||
9-Nov-2018 | /vacuum/complexes hehgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -179.372513899; Eh | ||||
9-Nov-2018 | /vacuum/complexes heincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -924.965883654; Eh | ||||
9-Nov-2018 | /vacuum/complexes heircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -906.751347792; Eh | ||||
9-Nov-2018 | /vacuum/complexes hek | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -31.0589441082; Eh | ||||
9-Nov-2018 | /vacuum/complexes hemno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -332.425995206; Eh |