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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /1butene/Pt/111/1H C4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -336.67976125; eV | |||
 | 23-Jul-2018 | /1butene/Pt/111/1H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -332.97432202; eV | |||
 | 23-Jul-2018 | /1butene/Pt/111/1H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -332.50599571; eV | |||
 | 22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene I2_HSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1790.52442129; Eh | |||
 | 22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene HOSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1060.31807544; Eh | |||
 | 30-Jan-2018 | PTI_Cl2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -1706.80539246; eV | |||
 | 30-Jan-2018 | PTI_sub | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -1699.95232407; eV | |||
 | 23-Jul-2018 | /1butene/Pt/100/1H C4H9T+HtoC4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -302.44855777; eV | |||
 | 23-Jul-2018 | /1butene/Pt/100/8H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -326.65535523; eV | |||
 | 23-Jul-2018 | /1butene/Pt/100/1H C4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -302.86929376; 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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