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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Mar-2021 | DCM_INTDiazo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.82507113; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3k | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -1750.15031945; Eh | ||||
7-Jul-2020 | R2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -347.732015551; Eh | ||||
9-Nov-2018 | /vacuum/complexes tiofenohgi2_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -729.482704121; Eh | ||||
9-Nov-2018 | /vacuum/complexes xeZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2364.03736071; Eh | ||||
9-Nov-2018 | /vacuum/complexes xenbnh24_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -296.240554044; Eh | ||||
9-Nov-2018 | /vacuum/complexes oZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2423.54781808; Eh | ||||
9-Nov-2018 | /vacuum/complexes orhh2o5_new2_fix2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -567.694632686; Eh | ||||
9-Nov-2018 | /vacuum/complexes xehgi2_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | sdd | -191.993872548; Eh | ||||
9-Nov-2018 | /vacuum/complexes tiofenoyh2o5_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -972.659836838; Eh |
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