Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Nov-2022 | /Profile Complex-1_ | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2072.89839359; Eh | ||||
1-Nov-2022 | /Complex-1 Complex-1-zero-arms-in | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2072.87576779; Eh | ||||
22-Sep-2020 | Na-I1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1343.14374260; 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_OH108 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.92597982; Eh | ||||
24-Apr-2019 | G32_P109_OH105 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.89045572; 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_OOH13 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.03095052; Eh | ||||
24-Apr-2019 | P12_P109_OOH-52 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2022.51609577; Eh | ||||
24-Apr-2019 | P12_P109_OOH-41 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2022.60841409; Eh |
Results 1-10 of 562 (Search time: 0.001 seconds).
Discover
Subject
Method
- 7 UHF