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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i232101+i120101-i352103+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.80181834; eV | |||
 | 22-Feb-2020 | 4 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -620.575263942; Eh | |||
 | 2-Aug-2018 | MDsnap_trimer2_3340 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.29054013; eV | |||
 | 24-Jul-2020 | HMo2O7 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 28-Nov-2017 | ss-PtOs-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -353.68134515; eV | |||
 | 28-Nov-2017 | ss-PtOs-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -349.35271595; eV | |||
 | 15-Mar-2021 | /011_vacancies s1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1038.72916564; eV | |||
 | 29-Sep-2017 | TSminor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -3947.49341775; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Dprime_syn | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23191927; Eh | |||
 | 26-Aug-2024 | geom22_ae_A | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6741.4153754; Eh |
Results 1201-1210 of 2450 (Search time: 0.001 seconds).
Discover
Subject