Calculation of reaction Free Energies in Solution: A comparison of Current Approaches Collection home page

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-61

This dataset derived results are published in:

Manuscript title: Calculation of reaction Free Energies in Solution: A comparison of Current Approaches

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.7b11580

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 21
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jan-2018/no_Dispersion PR3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-1035.26958225; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion TolueneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-271.220999051; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)(Toluene)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1705.67598172; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.75314423; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1434.45531619; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1163.20317412; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2198.53022815; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)(Toluene)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1705.70118510; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1434.46449406; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.79600236; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2198.54738841; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum TolueneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-271.216931865; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum PR3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-1035.27006098; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1163.20734240; Eh
thumbnail.jpeg23-Jan-2018/in_toluene PR3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-1035.28885760; Eh
thumbnail.jpeg23-Jan-2018/in_toluene PdPPh3Besora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1163.22777196; Eh
thumbnail.jpeg23-Jan-2018/in_toluene Pd(PR3)2Besora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2198.58256371; Eh
thumbnail.jpeg23-Jan-2018/in_toluene TolueneBesora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-271.225658512; Eh
thumbnail.jpeg23-Jan-2018/in_toluene Pd(PR3)(Tolune)Besora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1434.49019594; Eh
thumbnail.jpeg23-Jan-2018/in_toluene Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.83445346; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 21
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