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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91103706; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_H_2Al Scan_FC_H_2Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3596.95712529; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H TS_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.37774690; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_RO/Guess1_FAIL Guess1_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3675.85567268; Eh | |||
![]() | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3865.25806550; 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 | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 7 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.19733136; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.01248042; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/TMS/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -449.295104512; Eh | |||
![]() | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2102.82164384; Eh |
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Subject
- 723 Carbon dioxide fixation
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 Homogeneous catalysis
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
- 22 Acylation
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- 723 Gaussian
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