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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lopen)(MeCN)2-quartetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2617.99910148; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lopen)(MeCN)2-sextetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2618.00388480; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lcyc)(MeCN)2-sextetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2618.02658114; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lcyc)(MeCN)-sextetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2485.19411679; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lcyc)-sextetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2352.34463211; 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/SupportingStructures/Benchmark/dlpno_ccpVTZ IminePérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-479.90281541; Eh
Results 11-20 of 79 (Search time: 0.001 seconds).