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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_G89_OH44 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1948.45149705; Eh | ||||
24-Apr-2019 | G32_G89_OOH52 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.58567258; Eh | ||||
24-Apr-2019 | G32_G89_OOH44 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.58473370; Eh | ||||
24-Apr-2019 | G32_G89_OOH93 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.58364549; Eh | ||||
24-Apr-2019 | G32_G89_OOH-21 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.74255764; Eh | ||||
24-Apr-2019 | G32_G89_OOH-16 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.70221529; Eh | ||||
24-Apr-2019 | G32_G89_OOH-24 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.73163300; Eh | ||||
24-Apr-2019 | G32_G89_OOH-33 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.71185762; Eh | ||||
24-Apr-2019 | G32_G89_OOH-41 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.74796977; Eh |
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