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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 tiofenofecl3bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -2057.68692152; Eh | ||||
9-Nov-2018 | /vacuum/complexes smefecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1942.87891456; Eh | ||||
9-Nov-2018 | /vacuum/complexes ofenofecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1734.84424786; Eh | ||||
9-Nov-2018 | /vacuum/complexes ofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1119.73405669; Eh | ||||
9-Nov-2018 | /vacuum/complexes ohfecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1580.62750121; Eh | ||||
9-Nov-2018 | /vacuum/complexes xefecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1059.62485221; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1120.55404770; Eh | ||||
9-Nov-2018 | /vacuum/complexes ffecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1144.28487495; Eh | ||||
9-Nov-2018 | /vacuum/complexes clfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1504.64491441; Eh | ||||
3-Oct-2019 | thf_dosmet240 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3661.515623; Eh |
Results 11-20 of 66 (Search time: 0.001 seconds).