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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jul-2017 | TS(2-4)g | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.96264133; Eh | |||
 | 21-Jul-2017 | TS(2-4)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.96864593; Eh | |||
 | 21-Jul-2017 | Int2h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -980.886460487; Eh | |||
 | 21-Jul-2017 | Int4h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1137.99601432; Eh | |||
 | 21-Jul-2017 | Int4g | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1137.99647206; Eh | |||
 | 21-Jul-2017 | 2k | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G* | -157.086411748; Eh | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NO2_on_c-Pt | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1725.31315030; eV | |||
 | 30-Jun-2020 | i111101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.68694271; eV | |||
 | 30-Jun-2020 | i110101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -137.83783813; eV | |||
 | 21-Jul-2017 | TS(4-13)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.98073062; Eh |
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