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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Zoom/Relaxed_FAIL Relaxed_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.86781029; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_2 TS_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.84493614; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Zoom_SmallBasis/Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.36329537; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/TS_M062X TS_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -2103.15659843; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -268.296266125; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_RO/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1953.52881933; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_RO/Scan_2D Scan_2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1953.07285749; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CCSD/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2091.97714525; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/IC_M062X IC_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1838.18388589; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -76.4198168837; Eh |
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- 169 Alcohols
- 169 Aluminum
- 169 Cyclic carbonates
- 169 Epoxy-alcohols
- 169 Homogeneous catalysis
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms