Accuracy
CrN3Cl3 (AMZCCR)
3214 CrN3Cl3 (AMZCCR)
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Geometry predicted using PM7
ΔHf: -106.2 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.
UHF QUARTET PM7
CrN3Cl3 (AMZCCR)
H=-106.2 HR=PW91D
Cl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 3.32202120 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 3.45164710 +1 61.0638359 +1 0.0000000 +0 1 2 0
Cr 2.20465312 +1 41.1325130 +1 -42.7413004 +1 2 1 3
C 3.01313799 +1 88.0401085 +1 -142.7676906 +1 4 2 1
C 1.54959715 +1 73.0623923 +1 68.8378629 +1 5 4 2
C 2.50869110 +1 104.7645259 +1 59.1821907 +1 6 5 4
C 1.54942796 +1 104.5156390 +1 -0.1217044 +1 7 6 5
N 1.49496919 +1 44.1592159 +1 -149.3440471 +1 5 4 6
N 1.49421958 +1 111.2119775 +1 -83.1057327 +1 8 7 6
N 1.49364573 +1 32.8755254 +1 -109.3693585 +1 7 6 8
H 1.11140787 +1 104.1431942 +1 -103.3022815 +1 5 4 9
H 1.11549215 +1 146.4868835 +1 154.8082685 +1 5 4 12
H 1.11224358 +1 108.8266319 +1 90.8937825 +1 6 5 7
H 1.12269469 +1 108.9847150 +1 115.8762002 +1 6 5 14
H 1.11211930 +1 86.0683467 +1 -142.0128299 +1 7 6 11
H 1.12218927 +1 137.3218106 +1 110.2955751 +1 7 6 16
H 1.11453692 +1 108.5121289 +1 -122.5733220 +1 8 7 10
H 1.11219892 +1 110.3000877 +1 -116.1139349 +1 8 7 18
H 1.02671838 +1 110.7927305 +1 -125.7911923 +1 9 5 4
H 1.03625374 +1 110.5925461 +1 -117.6594138 +1 9 5 20
H 1.02665363 +1 110.9485276 +1 158.7056224 +1 10 8 7
H 1.03545893 +1 110.8582007 +1 118.0685774 +1 10 8 22
H 1.04936476 +1 108.9937529 +1 -122.2167004 +1 11 7 6