Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps

• Main Author: Skinn, Brian
• Format: Dataset
• Language: unknown
• Published: Zenodo 2015
• Subjects: ORCA; Electride; QTAIM; EBEWOX; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.20644; https://zenodo.org/record/20644

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. : {"references": ["Ahlrichs and May, Phys Chem Chem Phys 2, 943 (2000) [doi:10.1039/A908859H]", "Eichkorn et al., Theor Chem Acc 97(1-4), 119 (1997) [doi:10.1007/s002140050244]", "Kollmar, J Chem Phys 105, 8204 (1996) [doi:10.1063/1.472674]", "Lu and Chen, J Comp Chem 33, 580 (2012) [doi: 10.1002/jcc.22885]", "Neese, WIREs Comput Mol Sci 2(1), 73 (2012) [doi:10.1002/wcms.81]", "Perdew et al., Phys Rev Lett 77, 3865 (1996) [doi:http://dx.doi.org/10.1103/PhysRevLett.77.3865]", "Sch\u00e4fer et al., J Chem Phys 97, 2571 (1992) [doi:10.1063/1.463096]", "Xie et al., JACS 122(29), 6971 (2000) [doi:10.1021/ja9943445]", "Zheng et al., Theor Chem Acc 128(3), 295 (2011) [10.1007/s00214-010-0846-z]"]}