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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | /M06_calculations bh_TS_c1_4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1816.63883838; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c4_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1699.53499722; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_3re | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1508.38296761; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1621.29321850; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c4_OAc_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1699.53255880; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c8_c9_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -2006.57663628; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c6_c7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1929.52138393; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c7_c9 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1929.52685067; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_1_Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1968.76813804; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_3_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1736.97024286; Eh |
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- 93 C-C coupling
- 93 Oxidation
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