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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp_PCM IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-483.013286187; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts Int_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-635.277412013; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/m062x TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-31+G(D,P)-711.975998603; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-712.5390967; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-558.729441752; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/dlpno_ccpVQZ BenzanaldehydePérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVQZ; AutoAux-343.58297454; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/vacuum TS2NWPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-844.34689893; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/vacuum BenzaldehydePérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-343.54771577; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/dlpno_ccpVTZ WaterPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-76.06414793; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS2NWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-849.998025454; Eh
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