Time stamp: Thu Mar 11 08:55:57 2021
Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
837 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
(Previous) tris(Dithiolene)-vanadium(iv) (NAMPOG)
(Back) Elements:
V 1
Cl 1
O 1
(Z = 12)
(Periodic Table)
(Next) (h5-Cyclopentadienyl)-dichloro-oxo-vanadium(v) NIRKUU)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.91 3.30 3.78 90.00 90.00 90.00 98.67 3.446 -124.7 calc'd using PM7
PM7: 6.66 3.06 3.97 90.05 89.93 89.92 81.09 4.194 -135.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 11.82 2.66 3.31 90.04 89.95 102.98 101.42 3.353 -376.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 03:31:01 |
Feb 25 2021 @ 06:27:28
ARC file |
Feb 27 2021 @ 18:57:15 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
h=-145.0 HR=crc
V -0.22485980 +1 -0.1134864 +1 -0.0776745 +1
V -1.83813910 +1 2.2689642 +1 -0.6156634 +1
Cl 1.67374523 +1 1.0911772 +1 -0.1504570 +1
Cl -3.73539570 +1 1.0633838 +1 -0.5394624 +1
O -1.06792900 +1 1.3935566 +1 1.0047280 +1
O -0.99205070 +1 0.7628339 +1 -1.6940935 +1
V -1.00210980 +1 -2.8569029 +1 -1.1992493 +1
V -2.61029897 +1 -0.4729465 +1 -1.7389414 +1
Cl 0.89881462 +1 -1.6559065 +1 -1.2730906 +1
Cl -4.50941261 +1 -1.6791134 +1 -1.6651496 +1
O -1.84122444 +1 -1.3510981 +1 -0.1216000 +1
O -1.76776557 +1 -1.9812320 +1 -2.8182165 +1
V -1.77587186 +1 -5.6001372 +1 -2.3241229 +1
V -3.38532915 +1 -3.2162673 +1 -2.8639146 +1
Cl 0.12296022 +1 -4.3967747 +1 -2.3996798 +1
Cl -5.28431050 +1 -4.4192776 +1 -2.7937586 +1
O -2.61813968 +1 -4.0960775 +1 -1.2452951 +1
O -2.54005385 +1 -4.7237051 +1 -3.9408982 +1
V 1.00946040 +1 -1.8379895 +1 3.2896147 +1
V -0.60108671 +1 0.5468466 +1 2.7500173 +1
Cl 2.90840991 +1 -0.6340254 +1 3.2183266 +1
Cl -2.50072703 +1 -0.6551783 +1 2.8251607 +1
O 0.16520621 +1 -0.3305962 +1 4.3668400 +1
O 0.24083607 +1 -0.9584729 +1 1.6712301 +1
V 0.23256150 +1 -4.5804722 +1 2.1654162 +1
V -1.37529147 +1 -2.1956768 +1 1.6255349 +1
Cl 2.13259973 +1 -3.3748003 +1 2.0904262 +1
Cl -3.27520329 +1 -3.3976076 +1 1.6987043 +1
O -0.60940530 +1 -3.0720140 +1 3.2435401 +1
O -0.53620543 +1 -3.7012744 +1 0.5469531 +1
V -0.53808283 +1 -7.3229790 +1 1.0411690 +1
V -2.15051042 +1 -4.9397625 +1 0.5009475 +1
Cl 1.35814956 +1 -6.1167674 +1 0.9649517 +1
Cl -4.04902260 +1 -6.1433267 +1 0.5761228 +1
O -1.38339037 +1 -5.8172405 +1 2.1193034 +1
O -1.30722032 +1 -6.4455535 +1 -0.5792289 +1
Tv 6.10480711 +1 -0.6789459 +1 -2.5686061 +1
Tv -2.32097117 +1 -8.2311862 +1 -3.3738342 +1
Tv 2.45893715 +1 -3.4431392 +1 6.7292713 +1
Optimized PM6_D3H4 data set:
MERS=(1,3,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Vanadium(iii) oxychloride (VOCl) (ICSD 1981) (PM6-D3H4)
h=-145.0 HR=crc
V 1.02989581 +1 -1.0286677 +1 -0.6997413 +1
V -2.47739803 +1 1.9816330 +1 -0.1008756 +1
Cl 1.81677919 +1 0.0074600 +1 -0.4315645 +1
Cl -3.39409789 +1 0.9452080 +1 -0.3344813 +1
O -1.22407935 +1 1.2379637 +1 1.0870013 +1
O -0.57955291 +1 -0.1029045 +1 -1.6288509 +1
V 0.04279275 +1 -3.4180425 +1 -1.5364420 +1
V -3.25651947 +1 -0.2780070 +1 -0.9636001 +1
Cl 0.99770698 +1 -2.2364283 +1 -1.2505141 +1
Cl -4.23245646 +1 -1.4788390 +1 -1.2611970 +1
O -2.08564065 +1 -1.2087206 +1 0.1631577 +1
O -1.16912402 +1 -2.4577942 +1 -2.6204646 +1
V -0.76140554 +1 -5.6816866 +1 -2.3892899 +1
V -4.28527301 +1 -2.6681484 +1 -1.8046006 +1
Cl 0.15902118 +1 -4.6564864 +1 -2.1601921 +1
Cl -5.06308400 +1 -3.7114689 +1 -2.0636729 +1
O -2.66417046 +1 -3.6045753 +1 -0.7739597 +1
O -2.02120196 +1 -4.8869145 +1 -3.5497753 +1
V 1.85724107 +1 -2.3576399 +1 2.2284264 +1
V -1.64561012 +1 0.6544770 +1 2.8247446 +1
Cl 2.62831383 +1 -1.3164118 +1 2.4958389 +1
Cl -2.55402581 +1 -0.3839005 +1 2.5996087 +1
O -0.39110577 +1 -0.1271866 +1 3.9833381 +1
O 0.21245530 +1 -1.4240226 +1 1.1872218 +1
V 0.83537933 +1 -4.7498575 +1 1.3907960 +1
V -2.43484562 +1 -1.6148202 +1 1.9616164 +1
Cl 1.80330596 +1 -3.5434718 +1 1.6826873 +1
Cl -3.41009998 +1 -2.7900889 +1 1.6743477 +1
O -1.23503648 +1 -2.5893786 +1 3.0467457 +1
O -0.32257593 +1 -3.8203763 +1 0.2505462 +1
V 0.06136433 +1 -7.0005450 +1 0.5380628 +1
V -3.46029491 +1 -3.9937138 +1 1.1292503 +1
Cl 0.98827392 +1 -5.9745291 +1 0.7653997 +1
Cl -4.24555049 +1 -5.0294806 +1 0.8688812 +1
O -1.84846576 +1 -4.9414267 +1 2.0607593 +1
O -1.18906281 +1 -6.2600527 +1 -0.6514101 +1
Tv 11.38669567 +1 0.0729845 +1 -3.1869277 +1
Tv -2.55030478 +1 -7.0807235 +1 -2.6291450 +1
Tv 1.64680956 +1 -2.7420558 +1 5.8012899 +1