THC_Separation

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-225
PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 1_heptyne_6_eneIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-272.68364821; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 1_heptyneIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-273.92596377; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 2_Me_2-6_octadiene_AgIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-498.86547859; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 2_Me_2-6_octadieneIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-352.59141182; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT AgHIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-147.59483803; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT Ag_isopreneIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-382.25685631; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT AgMeIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-186.91402576; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/DFT IsopreneIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-195.31450918; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 1_heptyne_6_eneIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-270.91149868; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 1_heptyneIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-272.10510196; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 2_Me_2-6_octadiene_AgIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-495.70711924; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 2_Me_2-6_octadieneIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-350.22578557; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgHIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-146.65967898; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT Ag_isopreneIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-379.75531109; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgMeIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-185.70567517; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT Isoprene_AgHIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-340.71401994; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT IsopreneIeritano, ChristianOrca; 5.0.3; RELEASEDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-194.02995664; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBC_Ag_231fragIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-733.32958823; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBC_AgIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-1115.67955220; Eh
thumbnail.jpeg/CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBD_Ag_231fragIeritano, ChristianOrca; 5.0.3; RELEASE-def2-TZVPP-733.26468075; Eh
Collection's Items (Sorted by in order): 1 to 20 of 528
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