Replication Data for: ANUVUD, calculation of unit geometry and NBO analysisdoi:10.7910/DVN/4BWOYKHarvard Dataverse2021-09-291Rzepa, Henry, 2021, "Replication Data for: ANUVUD, calculation of unit geometry and NBO analysis", https://doi.org/10.7910/DVN/4BWOYK, Harvard Dataverse, V1Replication Data for: ANUVUD, calculation of unit geometry and NBO analysisdoi:10.7910/DVN/4BWOYKRzepa, HenryHarvard DataverseRzepa, HenryRzepa, Henry2021-09-29Chemistry-1705.490787VELNVPXNOKVVTC-VJKZSTDTSA-NInChI=1S/C25H39NO9/c1-6-26-20-24-13-9-12-14(31-2)10-23(29,16(13)17(12)33-4)25(26,30)19(34-5)18(24)22(11-27,21(28)35-20)8-7-15(24)32-3/h12-20,27,29-30H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22+,23-,24+,25+/m1/s1Another entry is ANUVUD[3] with a crystal structure (data DOI: 10.5517/ccdc.csd.cc24zxdg) shown below and CN and CO lengths of 1.391 and 1.559Å, which in this case ARE reasonably replicated by calculation (1.402, 1.499). This effect is promoted by the good leaving group ability of the carboxylate anion and the antiperiplanar orientation of the nitrogen lone pair with respect to the C-O bond, E(2)=35.2 kcal/mol (DOI: 10.14469/hpc/8807)Test of repository metadata<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>Zenodo Repository10.5281/zenodo.5511966Zenodo RepositoryFigshare Repository10.6084/m9.figshare.16685497Figshare RepositoryImperial College Data Repository10.14469/HPC/9031Imperial College Data RepositoryANUVUD.gjfapplication/octet-streamANUVUD.logtext/plaincheckpoint.fchkapplication/octet-streamopt.cmlchemical/x-cml