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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 nh2nbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -336.900521746; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh2mno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -385.907752856; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh2k | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -84.2593967821; Eh | ||||
8-Nov-2018 | /vacuum/complexes saucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -626.868442305; Eh | ||||
8-Nov-2018 | /vacuum/complexes sih3-k | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -319.599511211; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh2feco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -633.328929140; Eh | ||||
8-Nov-2018 | /vacuum/complexes imno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -341.392991248; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh2fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1100.38275816; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh2cro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -368.768007797; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2574.77111422; Eh |
Results 21-30 of 648 (Search time: 0.001 seconds).