Time stamp: Thu Mar 11 08:55:57 2021
Vanadium (V) (ICSD 171003) bcc
826 Vanadium (V) (ICSD 171003) bcc
(Previous) Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
(Back) Elements:
V 1
(Z = 54)
(Periodic Table)
(Next) bis(Acetylacetonato)-oxo-vanadium(iv) (ACACVO01)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.08 9.08 9.08 90.00 90.00 90.00 749.64 6.093 3.0 calc'd using PM7
PM7: 3.02 3.07 3.02 90.08 90.05 90.03 28.05 6.031 1.7 calc'd using PM7 (ref: 0.0)
X-Ray PM7
|
Calc'd on: Feb 26 2021 @ 03:37:48 |
Feb 25 2021 @ 07:08:07
ARC file |
Feb 27 2021 @ 15:01:53
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
UHF MS=27 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium (V) (ICSD 171003) bcc
h=0 hr=element
V -0.01237159 +1 0.0381501 +1 0.0050909 +1
V -2.63919967 +1 0.0546315 +1 0.0320718 +1
V 1.72944487 +1 2.4838844 +1 0.0262069 +1
V -0.89287777 +1 2.5005799 +1 0.0365303 +1
V 3.49099433 +1 4.9319921 +1 0.0215037 +1
V 0.85085206 +1 4.9474689 +1 0.0426888 +1
V 1.77108559 +1 -1.2443568 +1 -2.1715692 +1
V -0.85728167 +1 -1.2234006 +1 -2.1541993 +1
V 3.51176294 +1 1.2288175 +1 -2.1541235 +1
V 0.87934229 +1 1.2519186 +1 -2.1406735 +1
V 5.26836102 +1 3.7035612 +1 -2.1459681 +1
V 2.63013366 +1 3.7107799 +1 -2.1295223 +1
V 3.53104705 +1 -2.4667982 +1 -4.3321380 +1
V 0.90900562 +1 -2.4688462 +1 -4.3231119 +1
V 5.27614660 +1 -0.0392913 +1 -4.3373788 +1
V 2.65818603 +1 -0.0203012 +1 -4.3254535 +1
V 7.01505437 +1 2.4584709 +1 -4.3258391 +1
V 4.39313303 +1 2.4599105 +1 -4.3094185 +1
V 1.74157326 +1 -1.2170360 +1 2.1488392 +1
V -0.91034119 +1 -1.2002037 +1 2.1559493 +1
V 3.47291180 +1 1.2270395 +1 2.1439905 +1
V 0.83512331 +1 1.2508594 +1 2.1562474 +1
V 5.22583095 +1 3.7206172 +1 2.1607737 +1
V 2.58905714 +1 3.7253987 +1 2.1716626 +1
V 3.50809808 +1 -2.4493345 +1 -0.0238713 +1
V 0.87502012 +1 -2.4423269 +1 -0.0143751 +1
V 5.24816906 +1 -0.0099471 +1 -0.0108734 +1
V 2.62896413 +1 0.0117937 +1 -0.0131754 +1
V 6.98060074 +1 2.4378672 +1 -0.0205092 +1
V 4.36271755 +1 2.4487773 +1 -0.0032630 +1
V 5.26919421 +1 -3.7299611 +1 -2.1970401 +1
V 2.63668889 +1 -3.7095404 +1 -2.1957927 +1
V 7.00723482 +1 -1.2502164 +1 -2.1846593 +1
V 4.39372469 +1 -1.2293009 +1 -2.1704246 +1
V 8.76413149 +1 1.1952290 +1 -2.1772508 +1
V 6.12094146 +1 1.2132491 +1 -2.1651058 +1
V 3.47889948 +1 -2.4497175 +1 4.2910102 +1
V 0.84777255 +1 -2.4469961 +1 4.3064432 +1
V 5.20414300 +1 0.0004955 +1 4.2933749 +1
V 2.58592106 +1 0.0249707 +1 4.3117594 +1
V 6.95416331 +1 2.4643211 +1 4.2903287 +1
V 4.32237343 +1 2.4676186 +1 4.2993016 +1
V 5.24530890 +1 -3.7204072 +1 2.1006009 +1
V 2.61179455 +1 -3.6978826 +1 2.1143187 +1
V 6.98251860 +1 -1.2491654 +1 2.1126164 +1
V 4.35926707 +1 -1.2281379 +1 2.1252724 +1
V 8.73550421 +1 1.2115328 +1 2.1158504 +1
V 6.08746807 +1 1.2332722 +1 2.1266208 +1
V 7.01424570 +1 -4.9597162 +1 -0.0508165 +1
V 4.38145663 +1 -4.9384002 +1 -0.0403705 +1
V 8.75114654 +1 -2.5161656 +1 -0.0601363 +1
V 6.12148223 +1 -2.4802978 +1 -0.0500120 +1
V 10.49680715 +1 -0.0408694 +1 -0.0342982 +1
V 7.85394456 +1 -0.0295867 +1 -0.0274123 +1
Tv 5.24776278 +1 7.3969808 +1 0.0205290 +1
Tv 5.31126529 +1 -3.7549130 +1 -6.5155395 +1
Tv 5.21652620 +1 -3.7273783 +1 6.4174601 +1