Accuracy
zn(ii)n4i(plus) (znetam10)
5940 Zn(II)N4I(+) (ZNETAM10)
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Geometry predicted using PM7
ΔHf: 83.5 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=1 PM7
Zn(II)N4I(+) (ZNETAM10)
H=83.5 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.59524394 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.12547153 +1 106.8480492 +1 0.0000000 +0 1 2 0
C 2.94974485 +1 120.2244530 +1 160.3271835 +1 1 2 3
N 2.12906474 +1 107.5646579 +1 -59.9325848 +1 1 2 4
N 1.49341354 +1 44.8524718 +1 65.6337486 +1 4 1 2
N 2.14293874 +1 108.9326033 +1 172.2658147 +1 1 2 5
H 2.17793789 +1 87.0823735 +1 133.7959826 +1 6 4 1
H 1.78002456 +1 64.3031781 +1 167.7870440 +1 8 6 4
H 2.17625475 +1 133.8907719 +1 -129.9200503 +1 7 1 2
H 1.78329208 +1 64.4814872 +1 -43.9403930 +1 10 7 1
H 2.17766407 +1 133.7940950 +1 -107.9991655 +1 7 1 10
H 1.78290251 +1 64.1162665 +1 -75.7456724 +1 12 7 1
H 2.17730354 +1 134.3348880 +1 -124.4796854 +1 3 1 2
H 1.78418161 +1 64.3053120 +1 -51.2557731 +1 14 3 1
H 2.19029595 +1 99.8964905 +1 -149.4542217 +1 4 1 6
H 1.78603517 +1 66.3077110 +1 63.7884359 +1 16 4 1
H 1.11223345 +1 94.0709729 +1 -96.5317706 +1 4 1 16
H 1.11327646 +1 154.6645334 +1 -144.4833407 +1 4 1 18
H 1.01887309 +1 112.5503828 +1 -145.7314736 +1 5 1 2
H 1.02805143 +1 106.5369298 +1 110.1619455 +1 3 1 14
H 1.02606326 +1 109.0702877 +1 118.9525153 +1 5 1 20
H 1.03603085 +1 109.4209706 +1 110.2983941 +1 6 4 8
H 1.03573135 +1 108.7130992 +1 -138.8511265 +1 7 1 12
H 1.01925849 +1 116.0716881 +1 118.5874738 +1 3 1 21
C 1.11639044 +1 36.9099352 +1 37.7825339 +1 9 8 6
C 1.11790192 +1 36.8062008 +1 38.0352454 +1 13 12 7
C 1.11255627 +1 36.7744630 +1 38.2501075 +1 15 14 3
C 1.11757340 +1 36.6877762 +1 -38.9776830 +1 17 16 4
C 1.11284866 +1 39.3893584 +1 35.0458156 +1 10 7 11