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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1348.25303622; eV | |||
 | 11-Apr-2021 | /N_sulfonylguanidine n4-i1add-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.32842962; Eh | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 Dissociated_MTDA2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1672.65072379; eV | |||
 | 22-Feb-2020 | XIV_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2353749; Eh | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1712.29115220; eV | |||
 | 16-Apr-2019 | CeO2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1174.79059324; eV | |||
 | 22-Feb-2020 | XIV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.33694360; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/B3LYP/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -499.799288481; Eh | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1265.02850715; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1308.98914451; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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