Accuracy
ca(ii)o2 (tasfoi)
2748 Ca(II)O2 (TASFOI)
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Geometry predicted using PM7
ΔHf: -253.4 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
Ca(II)O2 (TASFOI)
H=-253.4 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.11709666 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.11675518 +1 179.9788246 +1 0.0000000 +0 1 2 0
C 1.27476774 +1 93.7274963 +1 90.5685486 +1 2 1 3
C 1.45591768 +1 123.8400572 +1 179.9485277 +1 4 2 1
C 1.33957997 +1 120.7506025 +1 0.1716194 +1 5 4 2
C 1.48402269 +1 123.2374138 +1 179.9803805 +1 6 5 4
H 1.08893932 +1 115.3963913 +1 179.9732580 +1 5 4 6
H 1.09742456 +1 121.1539433 +1 179.9953392 +1 6 5 7
H 1.10187113 +1 111.1359145 +1 -120.5526518 +1 7 6 5
H 1.10184522 +1 111.1422754 +1 -118.8056592 +1 7 6 10
H 1.09936221 +1 113.3281361 +1 -120.5965172 +1 7 6 11
C 1.27480941 +1 93.7008147 +1 -179.8695637 +1 3 1 4
O 1.27211448 +1 112.4763145 +1 -0.1374625 +1 13 3 1
C 1.45590785 +1 123.8460352 +1 179.8904901 +1 13 3 14
C 1.33963332 +1 120.7709932 +1 0.0713082 +1 15 13 3
C 1.48397782 +1 123.2487335 +1 -179.9891892 +1 16 15 13
H 1.10183240 +1 111.1419109 +1 -120.6127979 +1 17 16 15
H 1.10182107 +1 111.1422024 +1 -118.8090332 +1 17 16 18
H 1.09936786 +1 113.3236159 +1 -120.6016069 +1 17 16 19
H 1.09744358 +1 121.1500868 +1 179.9957087 +1 16 15 17
H 1.08896864 +1 115.3876925 +1 179.9899642 +1 15 13 16
O 1.27189195 +1 112.4835795 +1 -179.9800770 +1 4 2 5