EBEWOX - ORCA PBE/def2-SVP +diffuse Rb (RI) SP + QTAIM CPs

ORCA [Neese, 2012] v3.0.3 input (.txt) and output (.out) for an UPBE [Perdew et al., 1996] computation with RI approximation and Kollmar's DIIS SCF convergence method [1996] on the EBEWOX (Cryptand(2.2.2))-rubidium electride [Cambridge Structural Database; original citation Xie et al., 2000]. Geometry (.xyz), ORCA-native wavefunction (.gbw), and ORCA's Molden wavefunction conversion (.molden) are also included.

Primary basis set for Rb was the all-electron non-relativistic SVPall [Ahlrichs and May, 2000], with an auxiliary basis automatically generated by ORCA.  The Rb basis was augmented with single additional s and p diffuse functions per the 'minimal augmentation' approach of Zheng et al. (2011). Primary and auxiliary bases for all other atoms were def2-SVP [Schäfer et al., 1992; Eichkorn et al., 1997]. (Note: the citation for SVPall is incorrect in the .txt file.)

The image (.png) shows the system geometry with critical points and (3,-3)--(3,-1) line paths from MultiWFN v3.3.7 [Lu and Chen, 2012].  The (3,+1) and (3,+3) critical points marked with red arrows in the dataset without the Rb diffuse functions [doi:10.5281/zenodo.20639] are absent from these results.