Accuracy
as(iii)ncl3 (asctma)
4014 As(III)NCl3 (ASCTMA)
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Geometry predicted using PM7
ΔHf: -83.8 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
As(III)NCl3 (ASCTMA)
H=-83.8 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.23928956 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.24017299 +1 97.6460602 +1 0.0000000 +0 1 2 0
Cl 2.20674509 +1 94.3509912 +1 94.9695950 +1 1 2 3
N 2.27156353 +1 87.2751058 +1 178.2365065 +1 1 2 4
C 1.50084346 +1 108.7150118 +1 -72.5986681 +1 5 1 2
C 1.50094558 +1 108.7022573 +1 -117.3588699 +1 5 1 6
H 2.15929894 +1 99.7063725 +1 -96.6302171 +1 5 1 7
H 1.77891594 +1 65.6374639 +1 -94.5569847 +1 8 5 1
H 1.77832750 +1 60.0031622 +1 -75.4164522 +1 9 8 5
H 1.10380344 +1 110.9935293 +1 -54.8438146 +1 6 5 1
H 1.10586161 +1 110.6605175 +1 119.8082436 +1 6 5 11
H 1.10163051 +1 112.2745379 +1 119.8308820 +1 6 5 12
H 1.10593297 +1 110.6873720 +1 -64.2817298 +1 7 5 1
H 1.10396613 +1 110.9642356 +1 119.6178727 +1 7 5 14
H 1.10144510 +1 112.3294317 +1 120.3994201 +1 7 5 15
C 1.10447387 +1 36.3753237 +1 38.0408793 +1 9 8 10