Planned intervention: On Wednesday June 26th 05:30 UTC Zenodo will be unavailable for 10-20 minutes to perform a storage cluster upgrade.
Published January 28, 2023 | Version v1
Dataset Open

Supporting information for First-row transition metalloporphenes, metallic conductors or not?

  • 1. Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102A, 10000 Zagreb, Croatia.
  • 2. Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, UK.
  • 3. Department of Chemistry and Biochemistry, University of Colorado, 80309-0215 Boulder, CO, United States ; Institute of Organic Chemistry and Biochemistry of the CAS, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
  • 4. Institute of Organic Chemistry and Biochemistry of the CAS, Flemingovo nám. 2, 16610 Prague 6, Czech Republic ; Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford OX1 3TA, UK.

Description

Supporting information for First-row transition metalloporphenes, metallic conductors or not?

 

POSCAR, vasprun.xml, and INCAR files

Notes

This work was supported by the US National Science Foundation (grant CHE 1900226), the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (RVO: 61388963) and the Czech Science Foundation (grant 20-03691X). IR acknowledges support by the UKRI Horizon Europe Guarantee MSCA Postdoctoral Fellowship ELDELPATH (EP/X030075/1) Computational resources were provided by the Ministry of Education, Youth and Sports of the Czech Republic through e INFRA CZ (ID:90140). This work used the Cirrus UK National Tier-2 HPC Service at EPCC (http://www.cirrus.ac.uk) funded by the University of Edinburgh and EPSRC (EP/P020267/1). Resources were also provided by the Computational Centre of the Department of Chemistry, University of Zagreb, Faculty of Science, funded by the European Regional Development Fund (infrastructural project CIuK, grant number KK.01.1.1.02.0016).

Files

vasprun_Co2_D2h_1.xml

Files (1.6 GB)

Name Size Download all
md5:106e78058b2cb35a6f180e314b2318ad
389 Bytes Download
md5:792f07d79e2e7495efe5874c1d2bfece
403 Bytes Download
md5:079002d2df2ef46785a1254c44439bb9
3.1 kB Download
md5:a9371cdcf6a6d91efc0fba2a99afec2c
3.1 kB Download
md5:4d8e23495604e32545ee3edfe6b2d81c
3.1 kB Download
md5:0f257e46858a6a69f98a3f29125c481a
3.1 kB Download
md5:16292d59109eea8e2b97befbeffcf749
3.2 kB Download
md5:b122080bcc7d34a8e578f3e102b691ff
3.2 kB Download
md5:d7de9d4dd17b157fb8eda78a2e6ec37f
3.2 kB Download
md5:d706f776a73812c468f9ff4865d4fd96
3.2 kB Download
md5:3aaefa6fcc06655a5bb4b8abbc963003
3.2 kB Download
md5:b560bc4f81b496eed30347a3cf4db19f
3.2 kB Download
md5:2b7a30deb8783a1f9758cfe0d1221752
3.1 kB Download
md5:664175811231fe0ab43aba2628542135
3.1 kB Download
md5:d8aafd322ba20654bbcdc57ee7cbc5a0
3.1 kB Download
md5:a2aa103ccbd1cfe46516765819995cef
3.1 kB Download
md5:445b61fc1b030596b84808bed9d0e55b
3.1 kB Download
md5:820d1d235a523de3b6cc33bb89e6a7fd
3.1 kB Download
md5:c57988331612997826c2a303a7750d7b
3.2 kB Download
md5:d3ea504b9d6d59fff7c5cd3d11441511
3.2 kB Download
md5:75df8a1044eb86c4c0bcbf6fec5b883d
3.2 kB Download
md5:86374bf8b2931086af99ba7ad864199b
3.2 kB Download
md5:f15c383d48f924764aa88a1bd7127cd2
3.1 kB Download
md5:cf6e10646e090671abae583fd3d71dca
3.1 kB Download
md5:c969672eb8bd80ced6d25cbc4dc2b942
3.1 kB Download
md5:ced652168bdac86d69d23425775d9a07
3.1 kB Download
md5:6629252241a2a8145c12ebfa6fb0e7fe
3.1 kB Download
md5:08f236fa9cd3fdb5685e4e5494c82cd9
3.1 kB Download
md5:9a507111684dc5193622dec709826af5
3.1 kB Download
md5:ec725b1481214194622a234e06deee8f
3.1 kB Download
md5:8046f4263dc5f796f5e0f0a70fb6617b
3.2 kB Download
md5:f88cd511e17469b5c906cffc1d6c0045
3.2 kB Download
md5:ff91cef368db6a20444651cc17d133a2
3.2 kB Download
md5:7f966bbb4fc9fb0a6205c1cc9e8e0af6
3.2 kB Download
md5:812324d8a996c161e01eea76c84ace68
3.2 kB Download
md5:fd776286ee5a17174fd1ce86e3717cf0
3.2 kB Download
md5:ffccc2dc2976002739844d41837d874f
3.3 kB Download
md5:6aa3a8e588e7a6625d2f8e7e422c0898
3.3 kB Download
md5:e5fcda3ccf33c4917e95cf24d0144df1
3.3 kB Download
md5:af9bcc86d1d6f0da3091f78971d9ce87
3.3 kB Download
md5:88f38694174c8d313c7f627b779421eb
3.3 kB Download
md5:7d249f347d34185c9da2eed058ea88fc
3.3 kB Download
md5:dd07237e69c9accabc9ad13e1632a825
3.3 kB Download
md5:e808f864440692cc9d63b0f34016f401
3.3 kB Download
md5:b5ea1332eb9b5d54475a1b7332b03e6b
3.3 kB Download
md5:edac69dccc82872bde1463b53676c69f
3.3 kB Download
md5:7ab5bbe57445f9f35179258b617a6f7c
3.3 kB Download
md5:8295b8f79c69e35abf7efabd60db2650
3.3 kB Download
md5:5c746be8cca29dd3d51c36ade8268dcf
3.2 kB Download
md5:c4ff571fe35feb33c7138df3009eb3aa
3.2 kB Download
md5:988c55330e8905b37fbef90b67ce46ea
3.2 kB Download
md5:003af2f98ab37f57bfd4f9d609625409
3.2 kB Download
md5:0bc4009da66d32489829419a4e4416a6
3.2 kB Download
md5:28e558cc730c1ab7c90adcb533a9d3cf
3.2 kB Download
md5:550373be17ef0fe34227da986559f6a2
3.1 kB Download
md5:7268e6ef73662bc2c6410f928f0c0746
3.1 kB Download
md5:5c0d3045525156255fb132b22539b127
3.1 kB Download
md5:bd98aacdfa35fc38f84b67d64f2630ca
3.1 kB Download
md5:389a74eb5fb7156c04957b67640a2061
3.1 kB Download
md5:e3fb1975386e8c054282a68e0b5636c3
3.1 kB Download
md5:1c0453836e89c9ba29f994bb21c70cb0
3.1 kB Download
md5:ab693c7a2cc7ddad609ae617e9eea226
3.1 kB Download
md5:57223fae72e31aa148a3ef52b0f7c64a
3.1 kB Download
md5:63a4f1115e9d3c42553d5d64832ee633
3.1 kB Download
md5:09aec36bf935b7a3a21f70736d2195cc
3.1 kB Download
md5:016a6e39015404532e1484cfd9e5c432
3.1 kB Download
md5:ef82e6453236fca95f2dc2a68a470074
3.1 kB Download
md5:2dcf5548bc09cdac65e7b568de5e43dd
3.1 kB Download
md5:5ad30b037afb9859de578589d87c1733
3.2 kB Download
md5:00b5f3cbf8e6a8464e33969343a1a054
3.2 kB Download
md5:4b010ea31c848d546b4e50ba8bab612f
3.1 kB Download
md5:ce1c7dfdc18d4b01bc5dca9edc348dd7
3.1 kB Download
md5:3f1e437cf6bf05a45d0517b2b8799a35
3.1 kB Download
md5:33c488ccb300966d177a2aa43dc30eed
3.1 kB Download
md5:b0c0869f955f0a43d41755ddde026a3d
3.3 kB Download
md5:842603aea1e96b55fae740706f6a08d3
3.3 kB Download
md5:3c3c68e745593409bd3297fb654bab75
3.1 kB Download
md5:63789809d14f12c1b56ccda4005a28e6
3.1 kB Download
md5:8c8e62e524d2c32c07168d1aa36f69e2
3.1 kB Download
md5:38e9cecb153460fe169a0cdac225a76e
3.1 kB Download
md5:fdeefaa8d746f0e7f380253ce1cfa817
3.2 kB Download
md5:d29e1f38f73f3412ea5244d908da08f1
3.2 kB Download
md5:aab0288f953ca3911df13f41b6e2302c
3.1 kB Download
md5:0b5423fa8a3ff628f98ed3e76a922742
3.1 kB Download
md5:b1f6ba2e0bc00fabeb58eec1da71588d
26.0 MB Preview Download
md5:965daa7b04c94c7791d1d7464047ff91
26.0 MB Preview Download
md5:ca11a09737cd30a4049c6debf9f37d1f
16.6 MB Preview Download
md5:3bf869c181e6e45295f6ad2130e6bd22
16.6 MB Preview Download
md5:1e69a68ba61b98eecebcb1f26400a688
14.6 MB Preview Download
md5:d6e04437dc3679d792984c2436691345
28.9 MB Preview Download
md5:9ba58c5b6de88eb9b3c711430e762452
28.9 MB Preview Download
md5:1446612a29118283868f5bd0cae01c21
9.4 MB Preview Download
md5:f6c947a27cb1ddd83262afffff1141a5
18.4 MB Preview Download
md5:c529c5aabf7ffbe51cc4d59c827c8774
18.4 MB Preview Download
md5:18354b37e19dfb23c1b69601cf0dd159
13.2 MB Preview Download
md5:6ea471e5fb4b308c7e532925cd3ea132
26.0 MB Preview Download
md5:04afaa014c36b7f61fd949e9a172297b
26.0 MB Preview Download
md5:4a01a3622c01c00b2cf7432e05557303
8.5 MB Preview Download
md5:14fdaa4a94f41ccd0d7d0491b5e4fb4f
16.6 MB Preview Download
md5:9584df2c4e4fb6e358a677522a64ec4a
16.6 MB Preview Download
md5:87d5ea216a097969ae5d4d34eb4bccf4
26.9 MB Preview Download
md5:65ba6f6e4abeeed386bb63dc25abf11f
26.9 MB Preview Download
md5:3db7b243edcbae39b6f8b869fbfde4e2
17.2 MB Preview Download
md5:980ae97244889b871eaf8e1218d4861e
17.2 MB Preview Download
md5:68c6a76c898fe6be49f3be92b4653533
26.0 MB Preview Download
md5:1d566ce835256d920011799f59547142
16.6 MB Preview Download
md5:3aeee95e9c8029f7cf147498850fd7ef
13.2 MB Preview Download
md5:92efc45c6f68943cc1273bc45a31959d
26.0 MB Preview Download
md5:af99125c8b24f4e7a40f240d2e5894b5
26.0 MB Preview Download
md5:c4d3d12bc9a2887383b9c7b866a0e47f
8.5 MB Preview Download
md5:14160056d5e386e3b1b6d48e5b398c3f
16.6 MB Preview Download
md5:5a2b0494e47a5462c6cca034004c4fe8
16.6 MB Preview Download
md5:7fc64b7d3e418dccf071be2b9bf76240
28.9 MB Preview Download
md5:9effad2494a8dfcef47cb63511205763
28.9 MB Preview Download
md5:abbc75e4ac7e463c6d405034bb8db52e
28.9 MB Preview Download
md5:8f4deead4d93d1196befd1bd85a9da84
18.4 MB Preview Download
md5:9c845f8fa49f39f21ba6e2fb9e0529d2
18.4 MB Preview Download
md5:b6793ad53f2c8c2c5784a87f75847735
18.4 MB Preview Download
md5:0719fc755e1962f80a99363d76d52706
15.2 MB Preview Download
md5:2c78a3b3d2ddb1399dca42b80e97c7ef
30.0 MB Preview Download
md5:926fd46589069a5fd59a450ab01b3103
27.9 MB Preview Download
md5:0c91e231fcc4cfbd1177d8ee1ab99464
9.1 MB Preview Download
md5:76cfc612bc070c0789ec0b25c6bb7a99
17.8 MB Preview Download
md5:367365d5983d634f117399104edd3529
19.0 MB Preview Download
md5:422f8c056148751322c368335c3d90a7
15.2 MB Preview Download
md5:6d251b8007117d14fb7c22ed8fbdb8bb
29.9 MB Preview Download
md5:18d34cb148340680a7403c33b5e5561b
29.9 MB Preview Download
md5:344e0fb94f6fe73391b9b0c34beeee9b
15.2 MB Preview Download
md5:62c38c8df8155d8326af81fb82e8ce93
29.9 MB Preview Download
md5:cf1c8229ab1600c0ddeb7045be3918d0
29.9 MB Preview Download
md5:b9aebb451620a468f5c6be1291e04200
14.7 MB Preview Download
md5:ee650e2f42792903408f45caf92a18f7
28.9 MB Preview Download
md5:c8ad5d635b0f70a97949287261e23dbe
28.9 MB Preview Download
md5:b8fab10de72628f907038355ae0d8bb8
9.4 MB Preview Download
md5:40ceeaa29172341e4bf156edf3d31322
18.4 MB Preview Download
md5:a0905be367717f6d6e4152b44c7b0a26
17.2 MB Preview Download
md5:792bf0861ea5bc12fddb2e6c18e7134d
13.2 MB Preview Download
md5:3c3a18eeb498b88e261a1fea82520a6e
8.5 MB Preview Download
md5:682657a0e594808c4d79bfb61b047ae1
26.0 MB Preview Download
md5:f7b2632867678c0bb3321863b031d2ce
26.0 MB Preview Download
md5:9a3004e48ec6d53d83fadf03d3b171bb
26.0 MB Preview Download
md5:fcbf1e6abd915c6e37aeb9d8309d3ad8
16.6 MB Preview Download
md5:368d356f486415ef9c725f186a24828e
16.6 MB Preview Download
md5:2f25121aa2d97f67c75bd603adf23c62
16.6 MB Preview Download
md5:2aa2b9d7474bee7cf84ef093dea60162
13.2 MB Preview Download
md5:55836c1356766fa60dd06b0b6e81c47e
990.9 kB Preview Download
md5:7e5b5f7991118852ca48fbb5abbd4a4a
8.5 MB Preview Download
md5:86c851686d914ec989d3899d365ab5fe
341.9 kB Preview Download
md5:3810ae67fa7f8177ba891365a5228610
26.0 MB Preview Download
md5:7c8c72366b32d0fd39dccabfa7e23bea
16.1 MB Preview Download
md5:cf96efea5a072ca9af6cd2922def8ef6
13.7 MB Preview Download
md5:415eaaa253e365c82ba0ed4f4accf281
8.8 MB Preview Download
md5:08933728b578a1e220c9f113ca53b76c
13.2 MB Preview Download
md5:028a72723caf1ab6e90ca50f2b1f31f5
26.0 MB Preview Download
md5:54e776280783d06e03c6f013c520b668
8.5 MB Preview Download
md5:597513a4801d11c31414e752d1019cd9
16.6 MB Preview Download
md5:cfdb160ab2059c8c48c0292a1ce23bc1
14.2 MB Preview Download
md5:f9624992e63b534b00d5044e7abd115d
9.1 MB Preview Download
md5:23c0855c23cf41ca568cd5751e6c4efd
26.0 MB Preview Download
md5:b5e640434fcd0d6b012c7d4a34572de0
26.0 MB Preview Download
md5:e6db3677a6510b39c4e168f497100f0b
16.6 MB Preview Download
md5:00feda9a796692073cd333512f9cbf59
16.6 MB Preview Download
md5:1a9ce6f71ed6627c6887016644e3b263
26.9 MB Preview Download
md5:6f50e5af680c38120858e25035544381
17.2 MB Preview Download
md5:ccca143acf6ef4a48584a6e30bb489f0
13.2 MB Preview Download
md5:a9dc7d073936f05deb972ca038d0379e
8.5 MB Preview Download