Two new reality-based suggestions for molecules with a quadruple bond to carbon.

DOI: 10.14469/hpc/8190 Metadata

Created: 2021-05-08 14:13

Last modified: 2021-05-10 14:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Files

FilenameSizeTypeDescription
L2X2TM-C-quad-Mo.svg 2KB image/svg+xml Chemdraw connection as SVG
L2X2TM-C-quad-Os.svg 2KB image/svg+xml Chemdraw connection as SVG
L2X2TM-C-quad-Ru.svg 2KB image/svg+xml Chemdraw connection as SVG
L2X2TM-C-triple-Ru.svg 3KB image/svg+xml Chemdraw connection as SVG
L2X2TM-C.svg 2KB image/svg+xml Chemdraw connection as SVG
Mo.log 257KB chemical/x-gaussian-log Gaussian log files with NBO analysis
Os.log 699KB chemical/x-gaussian-log Gaussian log files with NBO analysis
Ru.log 698KB chemical/x-gaussian-log Gaussian log files with NBO analysis
Mo_mo22.xyz 633 chemical/x-xyz XYZ coordinate files
Mo_mo39.xyz 633 chemical/x-xyz XYZ coordinate files
Mo_mo40.xyz 633 chemical/x-xyz XYZ coordinate files
Mo_mo41.xyz 633 chemical/x-xyz XYZ coordinate files
Mo_mo42.xyz 633 chemical/x-xyz XYZ coordinate files
Os_mo22.xyz 633 chemical/x-xyz XYZ coordinate files
Os_mo35.xyz 633 chemical/x-xyz XYZ coordinate files
Os_mo40.xyz 633 chemical/x-xyz XYZ coordinate files
Os_mo41.xyz 633 chemical/x-xyz XYZ coordinate files
Os_mo42.xyz 633 chemical/x-xyz XYZ coordinate files
Ru_mo34.xyz 633 chemical/x-xyz XYZ coordinate files
Ru_mo35.xyz 633 chemical/x-xyz XYZ coordinate files
Ru_mo36.xyz 633 chemical/x-xyz XYZ coordinate files
Ru_mo41.xyz 633 chemical/x-xyz XYZ coordinate files
Ru_mo42.xyz 633 chemical/x-xyz XYZ coordinate files
Mo_mo22.jvxl 6KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Mo_mo39.jvxl 9KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Mo_mo40.jvxl 10KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Mo_mo41.jvxl 12KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Mo_mo42.jvxl 7KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Os_mo22.jvxl 7KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Os_mo35.jvxl 8KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Os_mo40.jvxl 12KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Os_mo41.jvxl 10KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Os_mo42.jvxl 6KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Ru_mo34.jvxl 6KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Ru_mo35.jvxl 10KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Ru_mo36.jvxl 9KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Ru_mo41.jvxl 10KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
Ru_mo42.jvxl 6KB chemical/x-jvxl JVXL NBO isosurface files at 0.02au
CCSD.con 176 application/octet-stream CCSD Search query
Mo-Ru-Os.cif 93KB chemical/x-cif CCSD Search query results
Mo.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file with wavefunction
Ru.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file with wavefunction
Os.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file with wavefunction

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/8191 Blog post. Two new reality-based suggestions for molecules with a metal M⩸C quadruple bond.
References 10.14469/hpc/8193 GAJXOH, Osmium
References 10.14469/hpc/8194 GAJXOH, Ruthenium
References 10.14469/hpc/8195 GAJXOH, Molybdenum
References 10.14469/hpc/8197 GAJXOH, Molybdenum

Subject Keywords

KeywordValue
inchi InChI=1S/2CN.C.2H3P.Ru/c2*1-2;;;;/h;;;2*1H3;/q;;;;;-2/p+2
inchi InChI=1S/2CN.C.Mo.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchi InChI=1S/2CN.C.Os.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchi InChI=1S/2CN.C.2H3P.Ru/c2*1-2;;;;/h;;;2*1H3;/q;;;;;-2/p+2
inchi InChI=1S/2CN.C.Mo.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchi InChI=1S/2CN.C.Os.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchi InChI=1S/C18H33P.C12H16P.C4H5.C2H3.2CN.C.Ru.9H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-2;3*1-2;;;;;;;;;;;/h16-18H,1-15H2;1,3,7-8,11-12H,2,4-6,9H2;1H,3-4H2;1H,2H2;;;;;;;;;;;;;/q;;;;;;;-1;;;;;;;;;/p+1/t;11-,12+;;;;;;;;;;;;;;;/m.1.............../s1
inchi InChI=1S/2CN.C.Os.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchi InChI=1S/2CN.C.Mo.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchi InChI=1S/2CN.C.2H3P.Ru/c2*1-2;;;;/h;;;2*1H3;/q;;;;;-2/p+2
inchi InChI=1S/2CN.C.Os.2H3P/c2*1-2;;;;/h;;;;2*1H3/q;;;-2;;/p+2
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey FIQYMXYDNAJFMS-BUHPTFIASA-O
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey PILRUBMLDKOMCL-UHFFFAOYSA-P
inchikey WVILYSRWJBPQCB-UHFFFAOYSA-P
inchikey NAVYISOIPVZDGE-UHFFFAOYSA-P

Edit