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. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -188.572151701; Eh | ||||
1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess/Opt_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1838.26681706; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Dimer/Carbonate/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -3596.85638493; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Al_OH2 Al_OH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1646.43417906; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1569.85395513; Eh | ||||
1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Zoom/Guess_FromScan Guess_FromScan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1838.32380822; Eh | ||||
1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.19161356; Eh | ||||
1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Zoom/Guess_Modified Guess_Modified | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1838.26110865; Eh | ||||
1-Dec-2017 | /Extra_Calculations/NBO/Alkoxide Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.30245366; Eh | ||||
1-Dec-2017 | /Extra_Calculations/NBO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.32464845; Eh |
Results 141-150 of 169 (Search time: 0.003 seconds).
Discover
Subject
- 169 Alcohols
- 169 Aluminum
- 169 Epoxy-alcohols
- 169 Homogeneous catalysis
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms