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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Jul-2015 | rT3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.952025543; Eh | ||||
14-Jul-2015 | radicalP9_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941600163; Eh | ||||
14-Jul-2015 | radicalP6_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -157.657317416; Eh | ||||
14-Jul-2015 | radicalP9_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.942344476; Eh | ||||
14-Jul-2015 | radicalP8_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941584405; Eh | ||||
14-Jul-2015 | radicalP7_6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.226980960; Eh | ||||
14-Jul-2015 | rS5_1b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.948027490; Eh | ||||
14-Jul-2015 | rS7 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.229700744; Eh | ||||
14-Jul-2015 | rS6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.945180880; Eh | ||||
14-Jul-2015 | rT2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.238756710; Eh | ||||
14-Jul-2015 | radicalP1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -79.0874326376; Eh | ||||
14-Jul-2015 | rT1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -157.668548966; Eh | ||||
14-Jul-2015 | radicalH | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -0.499982889449; Eh | ||||
14-Jul-2015 | radicalP3_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -157.656092385; Eh | ||||
14-Jul-2015 | radicalP3_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -157.655545947; Eh | ||||
14-Jul-2015 | radicalP8_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941367497; Eh | ||||
14-Jul-2015 | radicalP8_3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941000086; Eh | ||||
14-Jul-2015 | radicalP9_3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.942515465; Eh | ||||
14-Jul-2015 | radicalP7_3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.227165726; Eh | ||||
14-Jul-2015 | radicalP7_5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.227224205; Eh |