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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 imidazolwco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -860.170519118; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -844.979827364; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolmno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -555.929562545; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1130.16485817; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1270.41213463; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -538.971896077; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -1849.52878386; Eh | ||||
9-Nov-2018 | /vacuum/complexes heznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -269.662518643; Eh | ||||
9-Nov-2018 | /vacuum/complexes hepdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -817.523485131; Eh | ||||
9-Nov-2018 | /vacuum/complexes hemosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1267.24930224; Eh |
Results 31-40 of 648 (Search time: 0.002 seconds).