Time stamp: Thu Mar 11 08:55:57 2021
Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
1368 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
(Previous) Niobium(iii) trifluoride (NbF3) (ICSD 60246)
(Back) Elements:
Nb 1
Cl 3
O 1
(Z = 8)
(Periodic Table)
(Next) Niobium(v) pentachloride (NbCl5) (ICSD 300102)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.95 10.90 10.90 90.00 90.00 90.00 468.70 3.051 -186.0 calc'd using PM7
PM7: 3.60 10.26 10.60 94.47 90.16 90.44 390.35 3.663 -219.0 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 3.90 19.07 18.46 97.61 89.76 93.01 1358.28 1.053 -178.2 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:40:04 |
Feb 24 2021 @ 11:14:52
ARC file |
Feb 26 2021 @ 01:16:28 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
h=-210.2 hr=dean
Nb -0.81162709 +1 -0.5121279 +1 0.0404653 +1
Nb -3.51018767 +1 5.9642285 +1 0.9127062 +1
Nb 0.33112303 +1 6.3820073 +1 -0.1593434 +1
Nb 1.59445827 +1 -3.8223119 +1 0.2874196 +1
Cl -1.07628451 +1 4.6479449 +1 0.5992268 +1
Cl 1.76403640 +1 -1.5523576 +1 -0.3313214 +1
Cl -0.85608928 +1 -2.8833068 +1 0.6568288 +1
Cl -1.87209570 +1 7.7639967 +1 0.0476897 +1
Cl 0.57405256 +1 1.1993683 +1 -0.7365744 +1
Cl -3.76751642 +1 3.7427952 +1 1.5361361 +1
Cl 2.17724911 +1 7.6757231 +1 -0.9948420 +1
Cl 0.11546843 +1 -5.6688957 +1 1.1466890 +1
Cl -2.50304889 +1 1.0648745 +1 0.0368637 +1
Cl -5.75410528 +1 6.0550031 +1 1.4735901 +1
Cl 1.88188651 +1 4.6771828 +1 -0.0376751 +1
Cl 3.85995871 +1 -3.8096972 +1 -0.2668620 +1
O 0.20094692 +1 -0.2752359 +1 1.6399276 +1
O -3.33219298 +1 5.2728665 +1 -0.8714244 +1
O -0.41246771 +1 6.4519465 +1 -1.9085844 +1
O 1.47990911 +1 -3.1147463 +1 2.0486394 +1
Nb -1.67626207 +1 -1.3744376 +1 -3.3466574 +1
Nb -4.37040425 +1 5.1162437 +1 -2.4772659 +1
Nb -0.52200708 +1 5.5337813 +1 -3.5545737 +1
Nb 0.73080705 +1 -4.6871732 +1 -3.1004508 +1
Cl -1.94228909 +1 3.8041777 +1 -2.8121677 +1
Cl 0.89413765 +1 -2.4178298 +1 -3.7267476 +1
Cl -1.71775274 +1 -3.7460660 +1 -2.7274802 +1
Cl -2.73172244 +1 6.9161357 +1 -3.3492945 +1
Cl -0.28521140 +1 0.3313296 +1 -4.1271778 +1
Cl -4.62265653 +1 2.8969276 +1 -1.8389810 +1
Cl 1.32571428 +1 6.8231774 +1 -4.3932048 +1
Cl -0.74795538 +1 -6.5295597 +1 -2.2364133 +1
Cl -3.36262844 +1 0.2090010 +1 -3.3663967 +1
Cl -6.61469753 +1 5.1978855 +1 -1.9133336 +1
Cl 1.02161456 +1 3.8257887 +1 -3.4220265 +1
Cl 2.99204593 +1 -4.6653997 +1 -3.6728566 +1
O -0.65587585 +1 -1.1266077 +1 -1.7525814 +1
O -4.20694290 +1 4.4057383 +1 -4.2554993 +1
O -1.27184518 +1 5.5987308 +1 -5.3011476 +1
O 0.62591205 +1 -3.9595300 +1 -1.3461393 +1
Tv -1.72500514 +1 -1.7200650 +1 -6.7772498 +1
Tv -4.59275511 +1 -8.5146312 +1 3.4129804 +1
Tv 9.47238987 +1 -4.5995840 +1 -1.2126626 +1
Optimized PM6_D3H4 data set:
MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Niobium(v) oxychloride (NbOCl3) (ICSD 412071) (PM6-D3H4)
h=-210.2 hr=dean
Nb 0.01771500 +1 -0.6149000 +1 0.3002680 +1
Nb -3.43067618 +1 5.5089138 +1 1.0076764 +1
Nb 0.15992800 +1 6.3834269 +1 -0.0852736 +1
Nb 1.53904034 +1 -4.1486447 +1 0.5788944 +1
Cl -1.12350409 +1 4.4909118 +1 0.9789526 +1
Cl 2.12225929 +1 -2.0576870 +1 -0.5051925 +1
Cl -0.82070211 +1 -2.8864661 +1 0.4201714 +1
Cl -1.76934768 +1 7.4307252 +1 1.2220797 +1
Cl 1.39745115 +1 0.8840170 +1 -0.8330185 +1
Cl -4.90006917 +1 4.1149622 +1 2.1165076 +1
Cl 0.15270517 +1 8.5836180 +1 -0.8129301 +1
Cl -0.03141032 +1 -5.8574714 +1 0.7986135 +1
Cl -1.91863734 +1 0.5717100 +1 0.6355389 +1
Cl -4.76290033 +1 7.3789604 +1 0.6998618 +1
Cl 2.42192467 +1 5.9474121 +1 -0.1018681 +1
Cl 3.52200565 +1 -5.2994746 +1 0.4137216 +1
O 0.75104427 +1 -0.5487119 +1 1.9102664 +1
O -3.58584143 +1 4.7894860 +1 -0.6164662 +1
O -0.25512319 +1 5.5787452 +1 -1.6221302 +1
O 1.58560823 +1 -3.5560356 +1 2.2452556 +1
Nb -1.02784428 +1 -1.3179912 +1 -3.3857751 +1
Nb -4.36714275 +1 4.7926319 +1 -2.7134601 +1
Nb -0.76760324 +1 5.6482282 +1 -3.7962571 +1
Nb 0.58564084 +1 -4.8131089 +1 -3.1355288 +1
Cl -2.06633790 +1 3.7644754 +1 -2.7341760 +1
Cl 1.12766429 +1 -2.6975683 +1 -4.1982181 +1
Cl -1.79509263 +1 -3.6308580 +1 -3.3141715 +1
Cl -2.70156319 +1 6.7106074 +1 -2.5070861 +1
Cl 0.06706799 +1 0.3971868 +1 -4.5138938 +1
Cl -5.82513323 +1 3.3937151 +1 -1.5980612 +1
Cl -0.71374237 +1 7.8523795 +1 -4.5096634 +1
Cl -0.90152444 +1 -6.5960212 +1 -2.9399997 +1
Cl -3.04685483 +1 -0.3434663 +1 -2.8854373 +1
Cl -5.70043842 +1 6.6630283 +1 -3.0141583 +1
Cl 1.47820359 +1 5.1361711 +1 -3.8041636 +1
Cl 2.61701194 +1 -5.8740759 +1 -3.3407503 +1
O -0.17372093 +1 -1.2711585 +1 -1.8337303 +1
O -4.52818418 +1 4.0729723 +1 -4.3371481 +1
O -1.20139829 +1 4.8818636 +1 -5.3459516 +1
O 0.62341707 +1 -4.2599190 +1 -1.4554750 +1
Tv -1.88553091 +1 -1.4097151 +1 -7.4335176 +1
Tv -9.28625484 +1 -15.4057457 +1 6.3286801 +1
Tv 16.41416470 +1 -7.9890558 +1 -2.7307321 +1