PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
W(IV)2Cl4O6 (BAKFAU)
7410 W(IV)2Cl4O6 (BAKFAU)
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ΔHf: -432.0 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.
UHF PM7
W(IV)2Cl4O6 (BAKFAU)
H=-432.0 HR=PW91D
W 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
W 2.60048507 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20813316 +1 52.0218020 +1 0.0000000 +0 1 2 0
O 1.92845610 +1 130.4024314 +1 44.1980219 +1 1 2 3
Cl 2.59621027 +1 71.8589946 +1 135.0485993 +1 2 1 3
O 1.92397213 +1 145.1288008 +1 178.9956304 +1 1 2 4
C 1.38276581 +1 145.6966809 +1 -165.0073917 +1 3 1 2
C 1.39559201 +1 132.8332837 +1 -0.0334944 +1 4 1 2
C 1.38864922 +1 139.1891046 +1 0.7106601 +1 6 1 2
O 2.13565546 +1 54.5285624 +1 136.4359839 +1 2 1 5
Cl 2.44193628 +1 126.2751660 +1 44.6197008 +1 2 1 10
O 1.91389439 +1 122.9951705 +1 -110.8546646 +1 2 1 11
O 1.91438568 +1 123.5835304 +1 -139.7511124 +1 2 1 12
C 1.38180892 +1 139.5668288 +1 -176.4860514 +1 10 2 1
C 1.39216821 +1 140.5589729 +1 -20.6032163 +1 12 2 1
C 1.39275941 +1 140.4483051 +1 46.0254834 +1 13 2 1
H 1.09816570 +1 106.4936926 +1 116.7119803 +1 8 4 1
H 1.10068354 +1 110.4181973 +1 -121.3032556 +1 8 4 17
H 1.09858262 +1 106.1774835 +1 -120.8568281 +1 8 4 18
H 1.09939570 +1 107.6936557 +1 82.1432409 +1 9 6 1
H 1.09980872 +1 109.4776180 +1 -121.4527633 +1 9 6 20
H 1.09856364 +1 105.6926107 +1 -119.6170346 +1 9 6 21
H 1.09985616 +1 109.0480780 +1 -167.2902096 +1 15 12 11
H 1.09879231 +1 108.0599289 +1 121.5352308 +1 15 12 23
H 1.09844244 +1 105.3724365 +1 119.1066654 +1 15 12 24
H 1.09820565 +1 105.4166761 +1 -168.7704033 +1 16 13 2
H 1.10015134 +1 108.9273420 +1 119.5769125 +1 16 13 26
H 1.09857791 +1 108.1141686 +1 121.3158740 +1 16 13 27
H 1.09966923 +1 107.9870286 +1 113.1826412 +1 7 3 1
H 1.09805406 +1 108.0387242 +1 119.9318234 +1 7 3 29
H 1.09696173 +1 107.7683156 +1 120.6795238 +1 7 3 30
H 1.09925684 +1 107.8396230 +1 42.1360909 +1 14 10 2
H 1.09781574 +1 108.3699748 +1 -119.8504605 +1 14 10 32
H 1.09751186 +1 107.6391552 +1 -120.9237575 +1 14 10 33
Cl 2.47477762 +1 88.9220445 +1 69.4384399 +1 1 2 6
Cl 2.48286568 +1 87.6524887 +1 -136.4870814 +1 1 2 35