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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 tiofenofecl3-bai_newfix3freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -2057.81825186; Eh | ||||
9-Nov-2018 | /vacuum/complexes xecrh2o5trip_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -484.182284328; Eh | ||||
9-Nov-2018 | /vacuum/complexes xefecl3-bai_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1520.33857139; Eh | ||||
9-Nov-2018 | /vacuum/metal_frag fecl2b3lyp_sextet | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1044.05161837; Eh | ||||
9-Nov-2018 | /vacuum/metal_frag fecl3-b3lyp_high | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1504.80679376; Eh | ||||
9-Nov-2018 | /vacuum/complexes xefecl3bai_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1520.19212214; Eh | ||||
9-Nov-2018 | /vacuum/complexes tiofenofecl2sextup_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1597.13768679; Eh | ||||
9-Nov-2018 | /vacuum/complexes ofenofecl2sextup_new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1274.15900549; Eh | ||||
9-Nov-2018 | /vacuum/metal_frag fecl3b3lyp_high | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1504.64491442; Eh | ||||
3-Oct-2019 | dmf_pdpph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -2200.67606134; Eh |
Results 1-10 of 82 (Search time: 0.001 seconds).