Public Archive

This is the public archive with unique ID YXJjaGl2ZS1sTF9pZEw= .
The user-supplied meta data and files are available below.

Archive Meta Data

Owner: /C=DK/ST=NA/L=NA/O=CHEM/OU=NA/CN=Kristian Holten Møller/emailAddress=khm@chem.ku.dk
Name: Side_by_Side_Comparison_of_Hydroperoxide_and_Corresponding_Alcohol_as_Hydrogen_Bond_Donors
Description: Gaussian output files of the optimized structures of the hydrogen bonded conformers of the two complexes calculated using wB97X-D, M06-2X and MP2 with the aug-cc-pVTZ basis set and the ultrafine integration grid. The wB97X-D and M06-2X geometries are converged to the "verytight" convergence criteria, while the MP2 geometries are converged to the "tight" convergence criteria.
Date: 2017-03-30 13:43:54.500970

Archive Files

seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/wB97X-D/tBuOOH-DME-B.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/wB97X-D/tBuOOH-DME-A.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/wB97X-D/tBuOH-DME-B.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/wB97X-D/tBuOH-DME-A.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/MP2/tBuOOH-DME-B.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/MP2/tBuOOH-DME-A.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/MP2/tBuOH-DME-B.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/MP2/tBuOH-DME-A.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/M06-2X/tBuOOH-DME-B.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/M06-2X/tBuOOH-DME-A.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/M06-2X/tBuOH-DME-B.log
seafile_readonly/d55f0d87-9759-42f0-9a89-309d1e950e79_Side by Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen Bond Donors/M06-2X/tBuOH-DME-A.log