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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 nhcircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1130.15701136; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhcfeco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -803.557813359; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhcnbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -506.968090863; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhcmno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -555.930507590; Eh | ||||
9-Nov-2018 | /vacuum/complexes chch2gacl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1460.93003049; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhck | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -254.378992612; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ph2-ph2-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -725.104901133; Eh | ||||
9-Nov-2018 | /vacuum/complexes ncsyh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -911.197748101; Eh | ||||
9-Nov-2018 | /vacuum/complexes chch2cuch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -315.300806238; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh3incl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -978.704251164; Eh |
Results 4191-4200 of 7358 (Search time: 0.005 seconds).