Accuracy
CrCpCl2O (AFEHIC)
3208 CrCpCl2O (AFEHIC)
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Geometry predicted using PM7
ΔHf: -126.0 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 PM7
CrCpCl2O (AFEHIC)
H=-126.0 HR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.12679472 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.12703168 +1 92.9778053 +1 0.0000000 +0 1 2 0
O 1.55926706 +1 103.6778202 +1 -105.2309837 +1 1 2 3
C 2.34333888 +1 126.7204812 +1 -108.6181645 +1 1 2 4
C 1.43569876 +1 70.7412719 +1 -128.8793085 +1 5 1 2
C 1.45980238 +1 107.4346408 +1 67.4328141 +1 6 5 1
C 1.41181094 +1 108.2485869 +1 -4.1196208 +1 7 6 5
C 1.43506986 +1 70.7692548 +1 118.2474539 +1 5 1 6
C 1.47700134 +1 124.8331098 +1 120.9087181 +1 5 1 9
H 1.10455276 +1 110.3731396 +1 179.4739814 +1 10 5 1
H 1.10218370 +1 112.6101515 +1 -119.4828277 +1 10 5 11
H 1.10196112 +1 112.6504991 +1 -120.9924853 +1 10 5 12
C 1.47796468 +1 126.7705863 +1 168.9676819 +1 6 5 7
H 1.10403209 +1 110.6834005 +1 -90.7770637 +1 14 6 5
H 1.10267350 +1 112.3502224 +1 -119.5906613 +1 14 6 15
H 1.10115011 +1 112.5001601 +1 -120.6593539 +1 14 6 16
C 1.47576023 +1 125.1625846 +1 173.9836736 +1 7 6 8
H 1.10515848 +1 110.2333731 +1 -88.3603912 +1 18 7 6
H 1.10179368 +1 112.7514282 +1 -119.5081299 +1 18 7 19
H 1.10248252 +1 112.8233954 +1 -121.5033600 +1 18 7 20
C 1.47588931 +1 126.2644290 +1 174.4453310 +1 8 7 6
H 1.10509341 +1 110.3169907 +1 -83.8991431 +1 22 8 7
H 1.10253032 +1 112.8146941 +1 -118.8857083 +1 22 8 23
H 1.10160309 +1 112.7238699 +1 -121.4957670 +1 22 8 24
C 1.47778833 +1 126.7621676 +1 123.9107283 +1 9 5 1
H 1.10413020 +1 110.6472650 +1 90.8833163 +1 26 9 5
H 1.10105257 +1 112.5284854 +1 -119.7766341 +1 26 9 27
H 1.10279771 +1 112.4101994 +1 -120.7490536 +1 26 9 28