Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles" (doi:10.18419/darus-1172)

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Part 2: Study Description
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Document Description

Citation

Title:

Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"

Identification Number:

doi:10.18419/darus-1172

Distributor:

DaRUS

Date of Distribution:

2021-04-05

Version:

1

Bibliographic Citation:

Schnierle, Marc; Blickle, Svenja; Filippou, Vasileios; Ringenberg, Mark, 2021, "Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"", https://doi.org/10.18419/darus-1172, DaRUS, V1

Study Description

Citation

Title:

Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"

Identification Number:

doi:10.18419/darus-1172

Authoring Entity:

Schnierle, Marc (Universität Stuttgart)

Blickle, Svenja (Universität Stuttgart)

Filippou, Vasileios (Universität Stuttgart)

Ringenberg, Mark (Universität Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Ringenberg, Mark

Depositor:

Ringenberg, Mark

Date of Deposit:

2020-12-10

Holdings Information:

https://doi.org/10.18419/darus-1172

Study Scope

Keywords:

Chemistry, Chemistry

Abstract:

The data contained within comes from the report concerning the coordination of rhenium complexes to tetrazine ligand in [ReCl(CO)3(TzPy)] [1] (TzPy = 3-(2-pyridyl)-1,2,4,5-tetrazine) and the rates of addition of different dienophiles to the tetrazine. Tetrazine coordination lowers the DS‡ contribution to DeltaG‡ for iEDDA addition.

Methodology and Processing

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

Identification Number:

10.1039/d0cc03805A

Bibliographic Citation:

Marc Schnierle, Svenja Blickle, Vasileios Filippou, Mark R. Ringenberg: Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels–Alder (iEDDA) addition of dienophiles. Chem. Commun., 2020, 56, 12033

Other Study-Related Materials

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1H-NMR-1AllylTMS.pdf

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application/pdf

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1H-NMR-1AllylTMS-zoom.pdf

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application/pdf

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1H-NMR-1Ci.pdf

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application/pdf

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1H-NMR-1Ci-zoom.pdf

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1H-NMR_1Fc-2.pdf

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1H-NMR_1Fc.pdf

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1H-NMR_1PhCCH.pdf

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1H-NMR_1Quin.pdf

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1H-NMR-1TCO.pdf

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1H-NMR-1TCO-zoom.pdf

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application/pdf

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1H-NMR-1Vinyl.pdf

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application/pdf

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1H-NMR-1Vinyl-zoom.pdf

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application/pdf

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1H-NMR_Re.pdf

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application/pdf

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1H-NMR-ViFc+TzPy.pdf

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Abbreviations.rtf

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application/rtf

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ac479a-ReFc.cif

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chemical/x-cif

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ac484-ReCi.cif

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chemical/x-cif

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ac488-Re.cif

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chemical/x-cif

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CCDC.rtf

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application/rtf

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checkcif_all.pdf

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application/pdf

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COSY-1AllylTMS.pdf

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application/pdf

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COSY-1Ci.pdf

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application/pdf

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COSY-1Fc.pdf

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application/pdf

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COSY-1TCO.pdf

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application/pdf

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COSY-1Vinyl.pdf

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application/pdf

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COSY-Re.pdf

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Kinetics.pdf

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Manuscript.pdf

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orca_401.out

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orca_401.out

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orca_401.out

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orca_401.out

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application/octet-stream

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orca_401.out

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application/octet-stream

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orca_401.out

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application/octet-stream

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orca.inp

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application/octet-stream

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orca.inp

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orca.inp

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orca.inp

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orca.inp

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application/octet-stream

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orca.inp

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application/octet-stream

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PES-1Fc-Minor.png

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image/png

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PES_b.png

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image/png

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PES_TCO.png

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image/png

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stams02-ReTCO.cif

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chemical/x-cif

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Supporting_Information.pdf

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application/pdf

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TPSS_iEDDA2_Ci.allxyz

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application/octet-stream

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TPSS_iEDDA2_Ci_atom75.out

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TPSS_iEDDA2_Ci.gbw

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application/octet-stream

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TPSS_iEDDA2_Ci_property.txt

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text/plain

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TPSS_iEDDA2_Ci.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA2_Ci.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA2_Ci.trj

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application/octet-stream

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TPSS_iEDDA2_Ci.xyz

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chemical/x-xyz

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TPSS_iEDDA_L-ViFc.allxyz

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application/octet-stream

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TPSS_iEDDA_L-ViFc.gbw

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TPSS_iEDDA_L-ViFc.opt

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application/octet-stream

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TPSS_iEDDA_L-ViFc_property.txt

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text/plain

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TPSS_iEDDA_L-ViFc.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_L-ViFc.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_L-ViFc.trj

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application/octet-stream

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TPSS_iEDDA_L-ViFc.xyz

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chemical/x-xyz

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TPSS_iEDDA_minor.allxyz

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application/octet-stream

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TPSS_iEDDA_minor_atom75.out

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TPSS_iEDDA_minor.gbw

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TPSS_iEDDA_minor.opt

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application/octet-stream

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TPSS_iEDDA_minor_property.txt

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text/plain

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TPSS_iEDDA_minor.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_minor.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_minor.trj

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application/octet-stream

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TPSS_iEDDA_minor.xyz

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chemical/x-xyz

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TPSS_iEDDA_Ph_TightSCF.allxyz

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application/octet-stream

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TPSS_iEDDA_Ph_TightSCF_atom75.out

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TPSS_iEDDA_Ph_TightSCF_atom75_property.txt

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text/plain

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TPSS_iEDDA_Ph_TightSCF.gbw

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application/octet-stream

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TPSS_iEDDA_Ph_TightSCF.opt

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application/octet-stream

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TPSS_iEDDA_Ph_TightSCF.prop

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application/octet-stream

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TPSS_iEDDA_Ph_TightSCF_property.txt

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text/plain

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TPSS_iEDDA_Ph_TightSCF.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_Ph_TightSCF.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_Ph_TightSCF.trj

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application/octet-stream

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TPSS_iEDDA_Ph_TightSCF.xyz

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chemical/x-xyz

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TPSS_iEDDA_Ph.xyz

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chemical/x-xyz

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TPSS_iEDDA_TCO_TightSCF.allxyz

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application/octet-stream

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TPSS_iEDDA_TCO_TightSCF_atom75.out

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application/octet-stream

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TPSS_iEDDA_TCO_TightSCF.gbw

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TPSS_iEDDA_TCO_TightSCF.opt

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application/octet-stream

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TPSS_iEDDA_TCO_TightSCF_property.txt

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text/plain

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TPSS_iEDDA_TCO_TightSCF.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_TCO_TightSCF.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_TCO_TightSCF.trj

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application/octet-stream

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TPSS_iEDDA_TCO_TightSCF.xyz

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chemical/x-xyz

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TPSS_iEDDA_TCO.xyz

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chemical/x-xyz

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TPSS_iEDDA_TightSCF.allxyz

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application/octet-stream

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TPSS_iEDDA_TightSCF_atom75.out

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application/octet-stream

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TPSS_iEDDA_TightSCF.gbw

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application/octet-stream

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TPSS_iEDDA_TightSCF.opt

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application/octet-stream

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TPSS_iEDDA_TightSCF_property.txt

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text/plain

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TPSS_iEDDA_TightSCF.relaxscanact.dat

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text/x-fixed-field

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TPSS_iEDDA_TightSCF.relaxscanscf.dat

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text/x-fixed-field

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TPSS_iEDDA_TightSCF.trj

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application/octet-stream

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TPSS_iEDDA_TightSCF.xyz

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chemical/x-xyz