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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Apr-2019 | P12_P109_charge0_mult3 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.66561262; Eh | ||||
24-Apr-2019 | G32_P109_OH12 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.86832985; Eh | ||||
24-Apr-2019 | G32_P109_OH16 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.88902623; Eh | ||||
24-Apr-2019 | G32_P109_OH29 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.88608209; Eh | ||||
24-Apr-2019 | G32_P109_OH13 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.92207039; Eh | ||||
24-Apr-2019 | G32_P109_OH24 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.86445246; Eh | ||||
24-Apr-2019 | G32_P109_OH33 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.88664100; Eh | ||||
24-Apr-2019 | G32_P109_OH21 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.86832985; Eh | ||||
24-Apr-2019 | G32_P109_OOH16 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2022.99809697; Eh | ||||
24-Apr-2019 | G32_P109_OOH-21 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.16516465; Eh |
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