PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tantalum(v) (opr)5
7291 Tantalum(V) (OPr)5
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ΔHf: -394.3 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 5.4 eV, 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
HR=NIST H=-394.3 I=5.388 IR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.88634761 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.92105204 +1 90.2243632 +1 0.0000000 +0 1 2 0
O 1.88926518 +1 89.3025166 +1 176.0887681 +1 1 2 3
O 1.88087092 +1 118.9211032 +1 92.0405552 +1 1 2 4
O 1.88467025 +1 123.2993231 +1 -178.6730050 +1 1 2 5
C 1.41007968 +1 152.5688167 +1 2.6989763 +1 2 1 3
C 1.39195949 +1 177.4026138 +1 -43.4144331 +1 3 1 2
C 1.40391182 +1 164.7477811 +1 -38.8945392 +1 4 1 2
C 1.39950278 +1 174.5769273 +1 -171.3212676 +1 5 1 2
C 1.41478167 +1 148.7154938 +1 -70.7735038 +1 6 1 2
H 1.10517099 +1 109.9030802 +1 178.9545002 +1 7 2 4
H 1.10788111 +1 105.1647762 +1 118.2169952 +1 7 2 12
C 1.54055806 +1 107.7311397 +1 119.7001209 +1 7 2 13
H 1.10666917 +1 107.4310136 +1 -65.4155466 +1 8 3 2
H 1.10678948 +1 107.3584346 +1 118.0984047 +1 8 3 15
C 1.54297356 +1 109.0579761 +1 120.9534750 +1 8 3 16
C 1.54044775 +1 108.2869311 +1 88.1711030 +1 9 4 5
H 1.10506653 +1 108.6458178 +1 121.5995120 +1 9 4 18
H 1.10701792 +1 105.9589828 +1 118.0426566 +1 9 4 19
C 1.53929207 +1 109.6696636 +1 -130.5504919 +1 10 5 4
H 1.10712794 +1 106.7747595 +1 121.4938124 +1 10 5 21
H 1.10744566 +1 105.9879123 +1 117.5470034 +1 10 5 22
C 1.53949739 +1 107.7881782 +1 -101.0069051 +1 11 6 3
H 1.10816582 +1 104.5106352 +1 -119.6332095 +1 11 6 24
H 1.10521175 +1 110.3881939 +1 -118.1325571 +1 11 6 25
C 1.52611831 +1 110.5327460 +1 -175.2443137 +1 14 7 2
H 1.10619155 +1 109.0496113 +1 122.6592487 +1 14 7 27
H 1.10599013 +1 109.0707857 +1 114.7047877 +1 14 7 28
H 1.10568631 +1 108.8425220 +1 57.9314423 +1 17 8 3
C 1.52548460 +1 110.9381210 +1 122.8493267 +1 17 8 30
H 1.10566604 +1 108.9231116 +1 122.9045553 +1 17 8 31
C 1.52602317 +1 110.7406401 +1 177.7668108 +1 18 9 4
H 1.10723546 +1 108.7212233 +1 -122.4780432 +1 18 9 33
H 1.10515443 +1 109.1625683 +1 -114.4237473 +1 18 9 34
H 1.10670281 +1 108.9183115 +1 -55.4600686 +1 21 10 5
C 1.52599871 +1 110.7097008 +1 -122.7682783 +1 21 10 36
H 1.10607699 +1 109.0462941 +1 -122.8587816 +1 21 10 37
H 1.10582930 +1 109.2948513 +1 -55.2205583 +1 24 11 6
H 1.10728618 +1 108.9918802 +1 114.6777113 +1 24 11 39
C 1.52615480 +1 110.4815631 +1 122.3760445 +1 24 11 40
H 1.09584336 +1 111.4658688 +1 61.3867251 +1 27 14 7
H 1.09575757 +1 111.4749142 +1 -120.4097714 +1 27 14 42
H 1.09566291 +1 111.1071755 +1 -119.8221625 +1 27 14 43
H 1.09579716 +1 111.3926682 +1 -59.8954553 +1 31 17 8
H 1.09556633 +1 111.4210415 +1 120.2380623 +1 31 17 45
H 1.09546401 +1 111.1387689 +1 119.9108952 +1 31 17 46
H 1.09566315 +1 111.4643716 +1 59.2195785 +1 33 18 9
H 1.09573961 +1 111.4096289 +1 -120.3008254 +1 33 18 48
H 1.09541693 +1 111.1270168 +1 -119.8163301 +1 33 18 49
H 1.09581843 +1 111.4517985 +1 -59.0332399 +1 37 21 10
H 1.09573122 +1 111.4496180 +1 120.3046601 +1 37 21 51
H 1.09560841 +1 111.1041003 +1 119.8356441 +1 37 21 52
H 1.09563527 +1 111.5330605 +1 59.7249688 +1 41 24 11
H 1.09594936 +1 111.4617689 +1 -120.3597585 +1 41 24 54
H 1.09573497 +1 111.1028200 +1 -119.7784423 +1 41 24 55