Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | /B3LYPD3_calculations TS-c6-c7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1930.76186996; 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 c7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1930.78635869; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c1 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.80421985; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations alkyne | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -308.494717503; 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 c8 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1779.14939595; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations 4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1588.61959699; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -228.697666228; Eh | ||||
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 |
Results 31-40 of 176 (Search time: 0.002 seconds).