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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 9-Jul-2019 | HOCOCF3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -526.7965489; Eh | |||
![]() | 9-Jul-2019 | HOAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -229.0740788; Eh | |||
![]() | 24-Jan-2020 | /opt_freq/Ru/CH3Br fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -316.55006913; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Co/CH3 fcc_rot | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -265.54203922; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Cu/Br hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -137.72994090; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Co/H hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -249.49861234; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Ni/CH2Br2 bri_top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -209.04016544; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Ag/CH3Br hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -121.54380021; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Ir/CH3Br top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -305.03430385; eV | |||
![]() | 24-Jan-2020 | /opt_freq/Co/CH2Br2 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -265.87644600; eV |
Results 491-500 of 98563 (Search time: 0.004 seconds).
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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