Browsing by Author Ortuño, Manuel
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Dec-2019 | 1_LDA_dimer | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | - | |||
 | 27-Jun-2018 | 1ru-butene | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4827.09898229; eV | |||
 | 27-Jun-2018 | 1ru-hydride | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4760.10708060; eV | |||
 | 28-Oct-2020 | 2-close | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -2233.50517740; Eh | |||
| 28-Oct-2020 | 2-open | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2233.49839169; Eh | |||
 | 4-Dec-2019 | 2_LDA_monomer | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -763.984114124; Eh | |||
 | 4-Dec-2019 | 3 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.22211075; Eh | |||
| 28-Oct-2020 | 3-close | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2074.35025915; Eh | |||
| 28-Oct-2020 | 3-open | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2074.34133784; Eh | |||
 | 4-Dec-2019 | 3TS_(TS3) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.15995673; Eh | |||
 | 4-Dec-2019 | 3TS_(TS3-4) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.21090875; Eh | |||
 | 4-Dec-2019 | 4 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.23781940; Eh | |||
 | 4-Dec-2019 | 4TS_(TS4-5) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.21416492; Eh | |||
 | 4-Dec-2019 | 4TS_(TS4-6) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -1244.21554635; Eh | |||
 | 4-Dec-2019 | 5 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.23780169; Eh | |||
 | 4-Dec-2019 | 5TS_(TS5-6) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.22858649; Eh | |||
 | 4-Dec-2019 | 6 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.28978604; Eh | |||
| 28-Oct-2020 | 6-close | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1740.68273272; Eh | |||
| 28-Oct-2020 | 6-open | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1740.67496453; Eh | |||
 | 4-Dec-2019 | 6TS_(TS6-9) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -1244.25955430; Eh |