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 | /M06_calculations bh_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1470.49672779; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c3_c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1816.63902692; Eh | ||||
13-Jul-2018 | /M06_calculations bh_int2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -615.295723485; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1816.18271037; Eh | ||||
13-Jul-2018 | /M06_calculations bh_HOAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -229.041449914; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c5_O2_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -1620.80162076; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-3-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1737.98290065; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1851.00326084; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6-yne | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1930.78657929; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c4_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1699.55852214; Eh |
Results 11-20 of 94 (Search time: 0.002 seconds).