PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ta(opr)5r
7290 Tantalum(V) (OPr)5 (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PULAY PM7
Tantalum(V) (OPr)5
<Ta-O> GR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.90514000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 0.03599694 +1 1.8845430 +1 0.0000000 +0 0 0 0
O 0.03351326 +1 -1.0363402 +1 1.5782953 +1 0 0 0
O -1.90188983 +1 -0.0365147 +1 -0.0809299 +1 0 0 0
O 0.00382354 +1 -0.8678210 +1 -1.6705576 +1 0 0 0
C 3.25977471 +1 0.0510138 +1 0.3521032 +1 0 0 0
C -0.41978810 +1 3.2099922 +1 0.1000538 +1 0 0 0
C -0.45551497 +1 -1.7235999 +1 2.7019537 +1 0 0 0
C -3.27805972 +1 -0.2334488 +1 -0.2277588 +1 0 0 0
C 0.66338978 +1 -1.4121356 +1 -2.7938942 +1 0 0 0
H 3.33658832 +1 0.3112348 +1 1.4231322 +1 0 0 0
H 3.66141283 +1 -0.9667686 +1 0.1832937 +1 0 0 0
C 3.95808546 +1 1.0981007 +1 -0.5395742 +1 0 0 0
H -1.23343145 +1 3.2539366 +1 0.8467455 +1 0 0 0
H 0.46137870 +1 3.7779768 +1 0.4618864 +1 0 0 0
C -0.88869767 +1 3.6926415 +1 -1.2842867 +1 0 0 0
C -0.25008992 +1 -3.2332786 +1 2.4776606 +1 0 0 0
H 0.14308545 +1 -1.3447157 +1 3.5540702 +1 0 0 0
H -1.52186923 +1 -1.4722751 +1 2.8474258 +1 0 0 0
C -3.70353768 +1 0.1450943 +1 -1.6594469 +1 0 0 0
H -3.49132488 +1 -1.2962441 +1 -0.0081938 +1 0 0 0
H -3.76408584 +1 0.4142922 +1 0.5276130 +1 0 0 0
C -0.42237505 +1 -1.6310727 +1 -3.8659819 +1 0 0 0
H 1.13406184 +1 -2.3612365 +1 -2.4778972 +1 0 0 0
H 1.44126378 +1 -0.7033303 +1 -3.1318639 +1 0 0 0
C 5.46758393 +1 1.0865506 +1 -0.3137028 +1 0 0 0
H 3.70918567 +1 0.8913027 +1 -1.5968456 +1 0 0 0
H 3.52778547 +1 2.0943016 +1 -0.3281277 +1 0 0 0
H -1.76847694 +1 3.0980981 +1 -1.5957144 +1 0 0 0
C -1.20906595 +1 5.1842642 +1 -1.2551128 +1 0 0 0
H -0.10406957 +1 3.4627101 +1 -2.0299898 +1 0 0 0
C -0.66349441 +1 -4.0221227 +1 3.7167717 +1 0 0 0
H 0.80894563 +1 -3.4177679 +1 2.2166345 +1 0 0 0
H -0.82873550 +1 -3.5481572 +1 1.5889032 +1 0 0 0
H -3.34328829 +1 1.1666451 +1 -1.8821713 +1 0 0 0
C -5.21727239 +1 0.0423014 +1 -1.8212654 +1 0 0 0
H -3.17424331 +1 -0.5113403 +1 -2.3756246 +1 0 0 0
H -1.23003620 +1 -2.2544845 +1 -3.4390317 +1 0 0 0
H -0.89358099 +1 -0.6604644 +1 -4.1076872 +1 0 0 0
C 0.18449718 +1 -2.2794790 +1 -5.1069967 +1 0 0 0
H 5.90645838 +1 0.1197764 +1 -0.5836860 +1 0 0 0
H 5.71843608 +1 1.2837312 +1 0.7342912 +1 0 0 0
H 5.96244629 +1 1.8532772 +1 -0.9198128 +1 0 0 0
H -1.97510138 +1 5.4155923 +1 -0.5068916 +1 0 0 0
H -0.32045921 +1 5.7800602 +1 -1.0176827 +1 0 0 0
H -1.58431441 +1 5.5257397 +1 -2.2263300 +1 0 0 0
H -1.71443472 +1 -3.8457655 +1 3.9721631 +1 0 0 0
H -0.05825761 +1 -3.7470143 +1 4.5878808 +1 0 0 0
H -0.54023861 +1 -5.0992230 +1 3.5581743 +1 0 0 0
H -5.57517382 +1 -0.9703885 +1 -1.6050839 +1 0 0 0
H -5.73880170 +1 0.7304914 +1 -1.1471140 +1 0 0 0
H -5.52300752 +1 0.2880347 +1 -2.8443749 +1 0 0 0
H 0.63352730 +1 -3.2515784 +1 -4.8731449 +1 0 0 0
H 0.96663572 +1 -1.6502721 +1 -5.5468151 +1 0 0 0
H -0.57524194 +1 -2.4463600 +1 -5.8781478 +1 0 0 0