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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 pcl3mno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2051.63296387; 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 | ||||
9-Nov-2018 | /noDisp/complexes sin-shconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -826.9881575; Eh | ||||
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-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 |
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- 3480 Gaussian
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