Accuracy
Tc(III)N4O2(-) (BEWRIE)
4926 Tc(III)N4O2(-) (BEWRIE)
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Geometry predicted using PM7
ΔHf: -3.9 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 UHF PM7
Tc(III)N4O2(-) (BEWRIE)
H=-3.9 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 4.08162916 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.97261264 +1 136.0572372 +1 0.0000000 +0 1 2 0
O 1.71858876 +1 63.3993208 +1 -64.1476009 +1 1 2 3
N 2.27935554 +1 130.0114185 +1 130.3158766 +1 1 4 2
N 2.15695455 +1 49.8559359 +1 -98.6893145 +1 1 2 4
C 1.48015483 +1 80.9730061 +1 59.0339711 +1 2 1 3
C 1.46117125 +1 115.6524779 +1 -126.5882665 +1 7 2 1
C 1.45289225 +1 102.9410694 +1 -46.7799892 +1 5 1 4
C 1.45663653 +1 106.7953304 +1 -151.8503174 +1 6 1 2
H 1.01060951 +1 60.9169246 +1 -120.1053130 +1 2 1 7
H 1.00202309 +1 166.5342405 +1 -45.5434326 +1 2 1 11
H 1.11427518 +1 108.0299504 +1 -125.9019939 +1 7 2 8
H 1.15739455 +1 108.2224832 +1 -110.7598579 +1 7 2 13
H 1.06384609 +1 120.4200400 +1 -174.2050830 +1 8 7 2
H 1.06173124 +1 122.1649186 +1 -176.6462219 +1 8 7 15
H 1.01033824 +1 119.5509825 +1 -50.3439456 +1 3 1 2
H 1.00821741 +1 120.3499236 +1 135.5277137 +1 3 1 17
H 1.02705490 +1 109.0797065 +1 -116.5508013 +1 5 1 9
H 1.02210894 +1 116.9407791 +1 -120.7372022 +1 5 1 19
H 1.06592474 +1 116.5893131 +1 61.6632007 +1 9 5 1
H 1.06454630 +1 118.8577527 +1 145.5111920 +1 9 5 21
H 1.06913993 +1 115.6697146 +1 70.0690954 +1 10 6 1
H 1.06512084 +1 117.8659484 +1 143.3602019 +1 10 6 23
H 1.03567407 +1 110.1967698 +1 -119.1064764 +1 6 1 10
H 1.03469597 +1 114.2673628 +1 -116.8084014 +1 6 1 25
O 1.70573120 +1 84.5789274 +1 -100.0416654 +1 1 2 6