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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/OEp_Insertion/Bimetallic/Scan_CC3/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3864.37914084; Eh | |||
 | 1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb_Water HCarb_Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.34214861; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/TS_CC_2Water/TZDP/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -878.163455104; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2294.78801217; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Carbonate2 Carbonate2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2294.81196292; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_5 Scan_2_5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.832506666; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/wB97xD/OMe/Glycidol_Me/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -307.612159216; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Frozen_CO2_FAIL Frozen_CO2_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2102.85891321; Eh | |||
 | 1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2215.50824931; Eh | |||
 | 1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2214.94492594; Eh |
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