M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ...
ORCA calculations ...
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Imperial College London
2024
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Online Access: | https://dx.doi.org/10.14469/hpc/13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574 |
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ftdatacite:10.14469/hpc/13574 2024-02-27T08:44:19+00:00 M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... Rzepa, Henry 2024 https://dx.doi.org/10.14469/hpc/13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574 unknown Imperial College London https://data.hpc.imperial.ac.uk/resolve/?ore=13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=1 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=2 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=3 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=4 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=5 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=6 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=7 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=8 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=9 https://data.hpc.imperial.ac.uk/resolve/?ore=13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=1 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=2 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=3 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=4 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=5 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=6 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=7 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=8 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=9 https://dx.doi.org/10.14469/hpc/13570 Creative Commons Zero v1.0 Universal https://creativecommons.org/publicdomain/zero/1.0/legalcode cc0-1.0 InChI=1S/C72H52N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-44H,1-4H3/b73-37+,74-38+,75-39+,76-40+/t41-,42-,43-,44-/m1/s1 InChI=1S/C72H60N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-36,41-44,73-76H,37-40H2,1-4H3/t41-,42-,43-,44-/m1/s1 FPDMXMLUIDBZRS-XXJWAVHLSA-N MLYWRZIYOLZTKM-OWIHLRRYSA-N Results dataset Dataset 2024 ftdatacite https://doi.org/10.14469/hpc/1357410.14469/hpc/13570 2024-02-01T14:59:23Z ORCA calculations ... 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 |
InChI=1S/C72H52N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-44H,1-4H3/b73-37+,74-38+,75-39+,76-40+/t41-,42-,43-,44-/m1/s1 InChI=1S/C72H60N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-36,41-44,73-76H,37-40H2,1-4H3/t41-,42-,43-,44-/m1/s1 FPDMXMLUIDBZRS-XXJWAVHLSA-N MLYWRZIYOLZTKM-OWIHLRRYSA-N |
spellingShingle |
InChI=1S/C72H52N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-44H,1-4H3/b73-37+,74-38+,75-39+,76-40+/t41-,42-,43-,44-/m1/s1 InChI=1S/C72H60N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-36,41-44,73-76H,37-40H2,1-4H3/t41-,42-,43-,44-/m1/s1 FPDMXMLUIDBZRS-XXJWAVHLSA-N MLYWRZIYOLZTKM-OWIHLRRYSA-N Rzepa, Henry M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... |
topic_facet |
InChI=1S/C72H52N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-44H,1-4H3/b73-37+,74-38+,75-39+,76-40+/t41-,42-,43-,44-/m1/s1 InChI=1S/C72H60N4O4/c1-41-61-6549-17-9-5-10-18-496650-19-11-6-12-20-5062-42278-58-30-26-46-34-54587062696153-33-4525-29-575377-4137-73-75-39-47-27-31-59-5535-4771-6343379-596751-21-13-7-14-22-516852-23-15-8-16-24-5264-44480-60-32-28-4840-76-74-38-4636-5660726471/h5-36,41-44,73-76H,37-40H2,1-4H3/t41-,42-,43-,44-/m1/s1 FPDMXMLUIDBZRS-XXJWAVHLSA-N MLYWRZIYOLZTKM-OWIHLRRYSA-N |
description |
ORCA calculations ... |
format |
Dataset |
author |
Rzepa, Henry |
author_facet |
Rzepa, Henry |
author_sort |
Rzepa, Henry |
title |
M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... |
title_short |
M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... |
title_full |
M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... |
title_fullStr |
M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... |
title_full_unstemmed |
M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)] ... |
title_sort |
m4camb3lyposmdfreqs [(m,m)-8, cam-b3lyp/def2-tzvp(-f)/smd(chcl3)] ... |
publisher |
Imperial College London |
publishDate |
2024 |
url |
https://dx.doi.org/10.14469/hpc/13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://data.hpc.imperial.ac.uk/resolve/?ore=13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=1 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=2 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=3 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=4 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=5 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=6 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=7 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=8 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=9 https://data.hpc.imperial.ac.uk/resolve/?ore=13574 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=1 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=2 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=3 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=4 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=5 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=6 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=7 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=8 https://data.hpc.imperial.ac.uk/resolve/?doi=13574&file=9 https://dx.doi.org/10.14469/hpc/13570 |
op_rights |
Creative Commons Zero v1.0 Universal https://creativecommons.org/publicdomain/zero/1.0/legalcode cc0-1.0 |
op_doi |
https://doi.org/10.14469/hpc/1357410.14469/hpc/13570 |
_version_ |
1792052716579586048 |