PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)c2 (gimniz)
1732 Mg(II)C2 (GIMNIZ)
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ΔHf: 8.2 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.
PM7
Mg(II)C2 (GIMNIZ)
H=8.2 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.06499043 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.51337806 +1 109.0483544 +1 0.0000000 +0 2 1 0
H 1.08802722 +1 107.1596468 +1 121.9442305 +1 2 1 3
H 1.08770229 +1 107.2246118 +1 115.9755266 +1 2 1 4
H 1.09933447 +1 110.8794084 +1 -179.7957983 +1 3 2 1
H 1.09631873 +1 112.0921746 +1 119.0693118 +1 3 2 6
H 1.09620347 +1 112.0903002 +1 121.8026150 +1 3 2 7
C 2.06516216 +1 150.5198384 +1 -179.8814634 +1 1 3 2
C 1.51318775 +1 109.1338572 +1 74.3670907 +1 9 1 5
H 1.08801667 +1 107.1637968 +1 -121.9822584 +1 9 1 10
H 1.08778575 +1 107.1768494 +1 -115.9868185 +1 9 1 11
H 1.09934141 +1 110.8809277 +1 179.7428608 +1 10 9 1
H 1.09633800 +1 112.1032697 +1 -119.0752804 +1 10 9 13
H 1.09617647 +1 112.0944553 +1 -121.7976159 +1 10 9 14