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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 24-Apr-2019 | G32_P109_VAC | 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 | P12_P109_VAC | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.51334257; Eh | |||
![]() | 24-Apr-2019 | G32_G89_VAC | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.68726082; Eh | |||
![]() | 24-Apr-2019 | H2O2 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d,p); 6-31g(d,p) | -151.520405169; Eh | |||
![]() | 24-Apr-2019 | H2 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p) | -1.17238365019; 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 | P12_P109_charge0_mult1 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.67037175; Eh | |||
![]() | 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 | Graphene | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p) | -1839.59583044; Eh | |||
![]() | 24-Apr-2019 | P12_P109_charge0_mult5 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.57920601; Eh |
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