Accuracy
ZrC12 (JANDIL10)
4643 ZrC12 (JANDIL10)
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Geometry predicted using PM7
ΔHf: 46.4 kcal/mol, 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.
PM7
ZrC12 (JANDIL10)
H=46.4 HR=PW91D
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.34366508 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.46122955 +1 91.2299006 +1 0.0000000 +0 1 2 0
C 2.56670597 +1 63.8691904 +1 128.5564370 +1 3 1 2
C 2.45504387 +1 82.8402032 +1 -165.4961111 +1 1 2 3
C 1.39399387 +1 73.8422011 +1 -91.1040299 +1 5 1 2
C 1.41293086 +1 127.0069094 +1 42.3350614 +1 6 5 1
C 1.52235531 +1 121.8032285 +1 32.7877051 +1 7 6 5
C 1.41243636 +1 67.0599288 +1 -33.1176968 +1 3 1 4
C 1.39419373 +1 73.2248145 +1 144.1453834 +1 3 1 9
C 1.44990363 +1 130.0111982 +1 -48.1385370 +1 10 3 1
C 1.39952713 +1 129.8209795 +1 -4.0194327 +1 11 10 3
C 1.40343568 +1 126.9321719 +1 9.0327361 +1 12 11 10
H 1.08433639 +1 128.8730081 +1 -3.5626834 +1 2 1 3
H 2.13659301 +1 96.1118004 +1 97.2873652 +1 2 1 14
H 2.13687219 +1 92.1707772 +1 162.6954120 +1 5 1 6
H 1.09531775 +1 138.1707383 +1 85.4495222 +1 5 1 16
H 1.10066297 +1 116.6851382 +1 -175.8158434 +1 6 5 7
H 1.08371995 +1 119.0513046 +1 154.2722547 +1 7 6 8
H 1.12037408 +1 106.6878241 +1 63.5689028 +1 8 7 6
H 1.11373365 +1 108.8994435 +1 114.1784519 +1 8 7 20
H 1.08379994 +1 119.0374688 +1 -128.3763189 +1 9 3 1
H 1.10074407 +1 135.8291696 +1 111.2836724 +1 3 1 10
H 1.09542008 +1 116.4675902 +1 -175.7553890 +1 10 3 11
H 1.09498887 +1 113.4772894 +1 -172.4813348 +1 11 10 12
H 1.10106174 +1 116.3530567 +1 175.6855042 +1 12 11 13
H 1.08437036 +1 119.1709559 +1 172.6831851 +1 13 12 11
H 1.11375133 +1 136.6984845 +1 -91.3760147 +1 4 3 1
H 1.12037304 +1 93.3261255 +1 -117.8989152 +1 4 3 28
C 1.10122326 +1 35.9652793 +1 47.9375117 +1 15 2 1
C 1.09496034 +1 38.4880329 +1 -42.5796048 +1 16 5 1