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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Minima NButylamine_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-213.588447580; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts N_W_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-366.380695398; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/TS TS2WW_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XCC-PVTZ-712.208001020; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/bp86 NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31+G(D,P)-213.832127461; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/dlpno_ccpVDZ TS2NPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVDZ; AutoAux-768.07569184; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbepbe TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-31+G(D,P)-558.675691897; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/vacuum TS2WWPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-708.01674893; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/vacuum TS2Pérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-555.84336838; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp_PCM NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-213.840032325; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Adducts N_N_W_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-504.004219595; Eh
Results 21-30 of 294 (Search time: 0.001 seconds).