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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-xezrome3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -408.0499612; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3ircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2625.89914080; Eh | ||||
8-Nov-2018 | /water/complexes aq-smeincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1360.5406732; Eh | ||||
8-Nov-2018 | /water/complexes aq-sZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2747.1006129; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenofecl2sextup_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1597.2557704; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenofecl3-bai_newfix3freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2057.9044757; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenohgi2_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -729.5312144; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenoincl2_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1475.2207059; Eh | ||||
8-Nov-2018 | /water/complexes aq-xezncl3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1623.6225105; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3feco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2299.32600646; Eh |
Results 11-20 of 3159 (Search time: 0.001 seconds).