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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /NMR_IR/IR/BP86/TBD_CO2/Opt_Freq Opt_Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -627.624870027; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water HCarb_Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2103.92129351; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Carbonate_Water_NoAl Carbonate_Water_NoAl | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -456.572117669; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/TBDH_HCO3/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | - | -703.846157215; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Acid Acid | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -457.049412797; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb/BP86 BP86 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2027.46121012; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -76.4548910187; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/BP86/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -76.4548959539; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/Bp86_D3/Reactants/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -268.415587998; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/Bp86_D3/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -188.651325710; Eh |
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