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. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Oct-2016 | p2 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
9-May-2016 | H2O | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | - | -76.3517018433; Eh | ||||
9-May-2016 | O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UPBEPBE | - | -150.189324272; Eh | ||||
21-Oct-2016 | e1 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311G* | -51770.8598705; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-PBE_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -51756.6476296; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42706564; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311G* | -51770.8995212; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -51756.6070112; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -51756.6465836; Eh |
Results 11-20 of 1245 (Search time: 0.002 seconds).
Discover
Subject
Calculation type