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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 13-Jul-2018 | /B3LYPD3_calculations TS-c6-O2-S-H-c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1850.99515630; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations TS-1-Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1969.68042250; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations MECP | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1621.75006122; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1509.30203560; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations TS-c3-c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.77678372; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations TS-4-c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.29871340; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations c8-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2007.89457347; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1622.27265526; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations c10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1471.84615333; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations TS-c1-4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.78622863; Eh |
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