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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/Zoom/Frozen_OH Frozen_OH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.10313125; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/Guess_TS_FAIL Guess_TS_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -1837.90139908; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2220.02941249; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom1 Zoom1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.02228071; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.10322495; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Epoxide_Isomerization/Alk_Isom Alk_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1837.92838282; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Ligand_BasicityAnalysis/Al_OH Al_OH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1646.41511045; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/H_Cat H_Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1570.38891645; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom2 Zoom2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.01079469; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.27126818; Eh |
Results 391-400 of 447 (Search time: 0.002 seconds).
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- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 Homogeneous catalysis
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 447 Reaction mechanisms