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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Ep_Alkoxide Ep_Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -267.774330709; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.32769467; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH Frozen_OH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.10343000; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2219.99057241; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.02519192; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Catalyst Catalyst | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1569.97320317; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Ligand_BasicityAnalysis/Al_OH2 Al_OH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1646.43417906; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1837.91703683; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90513650; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.03021300; Eh |
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- 447 Alcohols
- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Glycidol
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 447 Reaction mechanisms
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