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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lopen)(MeCN)-doubletFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2485.19885151; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lopen)(MeCN)-quartetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2485.18593058; Eh
thumbnail.jpeg30-May-2021/benchmarking/DLPNO-CCSDT-cc-pVTZ Nidppf2Nelson, DavidOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; cc-pVTZ/C-8002.78970376; Eh
thumbnail.jpeg30-May-2021/benchmarking/DLPNO-CCSDT-cc-pVTZ dppfNelson, DavidOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; cc-pVTZ/C-3248.06564033; Eh
thumbnail.jpeg30-May-2021/benchmarking/DLPNO-CCSDT-cc-pVTZ CODNelson, DavidOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; cc-pVTZ/C-309.99804789; Eh
thumbnail.jpeg30-May-2021/benchmarking/DLPNO-CCSDT-cc-pVTZ NiCODdppfNelson, DavidOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; cc-pVTZ/C-5064.75703004; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lopen)(MeCN)-sextetFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2485.20120640; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lcyc)-doubletFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2352.31477172; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lcyc)(MeCN)2-doubletFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2618.02818541; Eh
thumbnail.jpeg30-Sep-2020Mossbauer-Fe(Lcyc)(MeCN)-doubletFondevila, Adiran J. De AguirreOrca; 4.0.1.2; RELEASESingle pointDFTdef2-TZVPP; Autoaux; CP(PPP)-2485.17528699; Eh
Results 61-70 of 79 (Search time: 0.001 seconds).