Accuracy
mg(ii)c2n2 (meenmg)
1742 Mg(II)C2N2 (MEENMG)
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Geometry predicted using PM7
ΔHf: -16.6 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)C2N2 (MEENMG)
H=-16.6 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 3.50711716 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 3.49161343 +1 63.5232821 +1 0.0000000 +0 1 2 0
C 2.07242199 +1 98.3961470 +1 -91.0891144 +1 1 2 3
C 1.47802166 +1 154.6917985 +1 80.3389874 +1 2 1 3
C 1.47817945 +1 87.4734553 +1 -136.4025788 +1 3 1 2
C 1.48270825 +1 73.2201339 +1 -104.5010517 +1 2 1 5
C 1.48200025 +1 74.3278992 +1 112.6836369 +1 3 1 6
C 2.07290467 +1 94.8691631 +1 -172.8109206 +1 1 2 4
C 1.47848272 +1 89.5750566 +1 -111.9774653 +1 2 1 7
C 1.47738330 +1 155.9042990 +1 107.4547436 +1 3 1 8
H 1.07563013 +1 107.5789148 +1 5.4021397 +1 4 1 2
H 1.07342800 +1 108.7549745 +1 121.0061875 +1 4 1 12
H 1.07541972 +1 107.2995456 +1 119.9844957 +1 4 1 13
H 1.10214123 +1 109.1276354 +1 -36.4818609 +1 5 2 1
H 1.10272540 +1 109.0463690 +1 116.6187454 +1 5 2 15
H 1.09987208 +1 114.4564272 +1 121.6714840 +1 5 2 16
H 1.10708006 +1 109.0774851 +1 12.6512622 +1 6 3 1
H 1.10230738 +1 108.9746867 +1 -116.7635286 +1 6 3 18
H 1.09946042 +1 114.6445713 +1 -121.6893631 +1 6 3 19
H 1.10670545 +1 113.5195349 +1 -163.0178030 +1 7 2 1
H 1.11898457 +1 109.5643993 +1 118.3815641 +1 7 2 21
H 1.11803885 +1 109.9458416 +1 -46.1297189 +1 8 3 1
H 1.10704757 +1 113.4262538 +1 -118.5920588 +1 8 3 23
H 1.07446472 +1 107.7511237 +1 143.1673392 +1 9 1 2
H 1.07646660 +1 106.5407651 +1 119.4412128 +1 9 1 25
H 1.07302276 +1 109.3078817 +1 119.9761730 +1 9 1 26
H 1.10216620 +1 109.2118918 +1 -107.8397264 +1 10 2 1
H 1.10655275 +1 108.8300222 +1 116.6473981 +1 10 2 28
H 1.09944361 +1 114.5752995 +1 121.5656706 +1 10 2 29
H 1.10003088 +1 114.4599610 +1 -163.5568023 +1 11 3 1
H 1.10315447 +1 108.8824163 +1 -121.4931920 +1 11 3 31
H 1.10181248 +1 109.2944932 +1 -116.6972130 +1 11 3 32