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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Apr-2019 | P41_P710_charge0_mult1 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.67656751; Eh | ||||
24-Apr-2019 | G32_P109_charge1_mult3 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.10134562; Eh | ||||
24-Apr-2019 | G32_P109_charge1_mult1 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.10829688; Eh | ||||
24-Apr-2019 | G32_P109_OH104 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.88924185; Eh | ||||
24-Apr-2019 | G32_P109_OH81 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.89228963; Eh | ||||
24-Apr-2019 | H2O | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d,p); 6-31g(d,p) | -76.4231761204; Eh | ||||
24-Apr-2019 | P41_P710_charge0_mult3 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.66614166; Eh | ||||
24-Apr-2019 | P41_P710_charge0_mult5 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.58168402; Eh | ||||
24-Apr-2019 | P41_P710_charge1_mult2 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.50360607; Eh | ||||
24-Apr-2019 | G32_G89_charge0_mult1 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.81500513; Eh |
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