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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/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 | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/TS_Frozen_FAIL/Frozen2_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1837.91468461; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.09654544; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Frozen_FromTS Frozen_FromTS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.02696966; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Ligand_BasicityAnalysis/Guess_TS_H Guess_TS_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -1646.04672898; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide Free_Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.30234736; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1837.91704141; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization Epoxide_Isomerization | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.86751737; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.09532079; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide Hydroxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -75.8498961213; Eh |
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- 447 Alcohols
- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 Homogeneous catalysis
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 31 Aryl
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- 478 Gaussian
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