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]. G...
Main Author: | |
---|---|
Format: | Dataset |
Language: | unknown |
Published: |
Zenodo
2015
|
Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.20644 https://zenodo.org/record/20644 |
id |
ftdatacite:10.5281/zenodo.20644 |
---|---|
record_format |
openpolar |
spelling |
ftdatacite:10.5281/zenodo.20644 2023-05-15T17:53:22+02:00 Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps Skinn, Brian 2015 https://dx.doi.org/10.5281/zenodo.20644 https://zenodo.org/record/20644 unknown Zenodo https://dx.doi.org/10.1039/a908859h https://dx.doi.org/10.1007/s002140050244 https://dx.doi.org/10.1063/1.472674 https://dx.doi.org/10.1002/jcc.22885 https://dx.doi.org/10.1002/wcms.81 https://dx.doi.org/10.1103/physrevlett.77.3865 https://dx.doi.org/10.1063/1.463096 https://dx.doi.org/10.1021/ja9943445 https://dx.doi.org/10.1007/s00214-010-0846-z https://dx.doi.org/10.5281/zenodo.20639 Open Access Creative Commons Attribution-NonCommercial-ShareAlike https://creativecommons.org/licenses/by-nc-sa/4.0 info:eu-repo/semantics/openAccess CC-BY-NC-SA ORCA Electride QTAIM EBEWOX dataset Dataset 2015 ftdatacite https://doi.org/10.5281/zenodo.20644 https://doi.org/10.1039/a908859h https://doi.org/10.1007/s002140050244 https://doi.org/10.1063/1.472674 https://doi.org/10.1002/jcc.22885 https://doi.org/10.1002/wcms.81 https://doi.org/10.1103/physrevlett. 2021-11-05T12:55:41Z 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]"]} Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
unknown |
topic |
ORCA Electride QTAIM EBEWOX |
spellingShingle |
ORCA Electride QTAIM EBEWOX Skinn, Brian Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps |
topic_facet |
ORCA Electride QTAIM EBEWOX |
description |
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]"]} |
format |
Dataset |
author |
Skinn, Brian |
author_facet |
Skinn, Brian |
author_sort |
Skinn, Brian |
title |
Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps |
title_short |
Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps |
title_full |
Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps |
title_fullStr |
Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps |
title_full_unstemmed |
Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps |
title_sort |
ebewox - orca pbe/def2-svp +diffuse rb (ri) sp + qtaim cps |
publisher |
Zenodo |
publishDate |
2015 |
url |
https://dx.doi.org/10.5281/zenodo.20644 https://zenodo.org/record/20644 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.1039/a908859h https://dx.doi.org/10.1007/s002140050244 https://dx.doi.org/10.1063/1.472674 https://dx.doi.org/10.1002/jcc.22885 https://dx.doi.org/10.1002/wcms.81 https://dx.doi.org/10.1103/physrevlett.77.3865 https://dx.doi.org/10.1063/1.463096 https://dx.doi.org/10.1021/ja9943445 https://dx.doi.org/10.1007/s00214-010-0846-z https://dx.doi.org/10.5281/zenodo.20639 |
op_rights |
Open Access Creative Commons Attribution-NonCommercial-ShareAlike https://creativecommons.org/licenses/by-nc-sa/4.0 info:eu-repo/semantics/openAccess |
op_rightsnorm |
CC-BY-NC-SA |
op_doi |
https://doi.org/10.5281/zenodo.20644 https://doi.org/10.1039/a908859h https://doi.org/10.1007/s002140050244 https://doi.org/10.1063/1.472674 https://doi.org/10.1002/jcc.22885 https://doi.org/10.1002/wcms.81 https://doi.org/10.1103/physrevlett. |
_version_ |
1766161077582692352 |