ORCA 6.1 calculations

DOI: 10.14469/hpc/15615 Metadata

Created: 2025-12-18 11:35

Last modified: 2025-12-18 16:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

ORCA 6.1 calculation

Files

FilenameSizeTypeDescription
TMS-NMR-192.038.out 259KB application/octet-stream ORCA Log files
C62a.out 1MB application/octet-stream ORCA Log files
C62a_fake.out 390KB application/octet-stream ORCA Log files
C62.out 2MB application/octet-stream ORCA Log files
C62_fake.out 464KB application/octet-stream ORCA Log files
C60.out 657KB application/octet-stream ORCA Log files
C60_fake.out 503KB application/octet-stream ORCA Log files
C60_fake.gjf 3KB chemical/x-gaussian-input ORCA Log files
C58a.out 1MB application/octet-stream ORCA Log files
C58a_fake.out 342KB application/octet-stream ORCA Log files
C58.out 1MB application/octet-stream ORCA Log files
C58.gjf 3KB chemical/x-gaussian-input ORCA Log files
C58_fake.out 311KB application/octet-stream ORCA Log files
C50.out 2MB application/octet-stream ORCA Log files
C50-raman.out 503KB application/octet-stream ORCA Log files
C50_fake.out 340KB application/octet-stream ORCA Log files
C48M3fr_fake.out 1MB application/octet-stream ORCA Log files
C48M3f.out 866KB application/octet-stream ORCA Log files
C48M3.out 19MB application/octet-stream ORCA Log files
C48M3_fake.out 42KB application/octet-stream ORCA Log files
C48+2.out 969KB application/octet-stream ORCA log files
C48+2_fake.out 238KB application/octet-stream ORCA log files
C48.out 714KB application/octet-stream ORCA log files
C48-raman.out 472KB application/octet-stream ORCA log files
C48-raman_fake.out 198KB application/octet-stream ORCA log files
C48-NMR.out 1MB application/octet-stream ORCA log files
C48-CHCl3-raman.out 472KB application/octet-stream ORCA log files
C48-CHCl3-raman_fake.out 216KB application/octet-stream ORCA log files
C48-4+.out 1MB application/octet-stream ORCA log files
C48-4+_fake.out 242KB application/octet-stream ORCA log files
C48-4-.out 373KB application/octet-stream ORCA log files
C48-4-_fake.out 8KB application/octet-stream ORCA log files
C48-2-.out 971KB application/octet-stream ORCA log files
C48-2-_fake.out 238KB application/octet-stream ORCA log files
C48_fake.out 216KB application/octet-stream ORCA log files
C46-raman.out 444KB application/octet-stream ORCA log files
C46-raman_fake.out 296KB application/octet-stream ORCA log files
C18H18.out 1MB application/octet-stream ORCA log files
C18H18-d3d.out 478KB application/octet-stream ORCA log files
C18H18-d3d_fake.out 125KB application/octet-stream ORCA log files

Member of collection / collaboration

DOIDescription
10.14469/hpc/15614 Molecules of the year 2025: Cyclo[48]carbon - bond alternation and Raman Activity Spectrum.

Subject Keywords

KeywordValue
inchi InChI=1S/C62/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C50/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C58/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C50/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C60/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C48.3C40H34N2O3/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1;3*1-25-19-33-20-26(2)39(25)37-9-5-7-35(41-37)36-8-6-10-38(42-36)40-27(3)21-34(22-28(40)4)44-24-30-13-17-32(18-14-30)45-31-15-11-29(12-16-31)23-43-33/h;3*5-22H,23-24H2,1-4H3
inchi InChI=1S/C58/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C48.3C40H34N2O3/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1;3*1-25-19-33-20-26(2)39(25)37-9-5-7-35(41-37)36-8-6-10-38(42-36)40-27(3)21-34(22-28(40)4)44-24-30-13-17-32(18-14-30)45-31-15-11-29(12-16-31)23-43-33/h;3*5-22H,23-24H2,1-4H3
inchi InChI=1S/C62/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C48/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C46/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C48/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C46/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1
inchi InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-
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inchikey WRMOENLSSLHUIF-UHFFFAOYSA-N
inchikey STQWAGYDANTDNA-DWSNDWDZSA-N
inchikey KSUZIJYQEQSEHU-UHFFFAOYSA-N
inchikey WRMOENLSSLHUIF-UHFFFAOYSA-N
inchikey STQWAGYDANTDNA-DWSNDWDZSA-N
inchikey SZHRGNAAHXNGTM-UHFFFAOYSA-N
inchikey FDMKDWQDFIMOST-UHFFFAOYSA-N
inchikey AIKLDTQRLYASHC-UHFFFAOYSA-N
inchikey VGMQUXSPCTWKSJ-UHFFFAOYSA-N
inchikey GYNOILNBFUJRSH-UHFFFAOYSA-N
inchikey SZHRGNAAHXNGTM-UHFFFAOYSA-N
inchikey WRMOENLSSLHUIF-UHFFFAOYSA-N

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