PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Sc(III)O9(3plus) (NINMIG)
2826 Sc(III)O6(3+) (NINMIG)
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ΔHf: 23.2 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.
CHARGE=3 PM7
Sc(III)O6(3+) (NINMIG)
H=23.2 HR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.19234112 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.30104116 +1 154.6562841 +1 0.0000000 +0 1 2 0
O 4.13609040 +1 124.2318386 +1 33.8687186 +1 1 2 3
O 4.19262217 +1 100.0914797 +1 120.7933144 +1 1 2 4
O 2.36778586 +1 116.4127911 +1 79.9320730 +1 1 2 5
O 2.41551926 +1 98.8266454 +1 70.4821776 +1 1 2 6
O 2.30741709 +1 89.6406842 +1 102.0212416 +1 1 2 7
O 2.01073514 +1 96.2692111 +1 83.3168690 +1 1 2 8
O 2.00847108 +1 24.6531994 +1 143.7596947 +1 1 2 9
H 1.01506178 +1 116.3692846 +1 24.4129857 +1 2 1 3
H 1.01379216 +1 118.0547460 +1 123.6526966 +1 2 1 11
H 1.00913186 +1 121.4646808 +1 51.2583117 +1 3 1 2
H 0.97606928 +1 125.1383307 +1 147.8611446 +1 3 1 13
H 0.98082193 +1 127.5157535 +1 -69.7753488 +1 4 1 2
H 0.97959683 +1 127.9722504 +1 -179.0311087 +1 4 1 15
H 1.01266529 +1 115.0354008 +1 -14.8294177 +1 5 1 2
H 1.01269139 +1 120.2282579 +1 -124.6522051 +1 5 1 17
H 0.98091697 +1 120.9432982 +1 81.4209312 +1 6 1 2
H 0.97718980 +1 131.5493477 +1 -166.1902213 +1 6 1 19
H 0.97753915 +1 128.0675272 +1 13.1547915 +1 7 1 2
H 0.97974522 +1 117.5606628 +1 142.5864153 +1 7 1 21
H 1.00743583 +1 121.7354313 +1 -161.1916910 +1 8 1 2
H 0.97517279 +1 129.6727814 +1 161.5727426 +1 8 1 23
H 0.96023519 +1 115.6324794 +1 -93.2166329 +1 9 1 2
H 1.36353980 +1 136.9116428 +1 -165.3337749 +1 9 1 25
H 1.38099327 +1 135.8217027 +1 -0.9542112 +1 10 1 2
H 0.95723042 +1 117.0297111 +1 -164.3083945 +1 10 1 27