Accuracy
cr(ii)(nh3)6
3139 Cr(II)(NH3)6
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Geometry predicted using PM7
ΔHf: 279.1 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=2 UHF SHIFT=80 PM7
Cr(II)(NH3)6
H=279.1 HR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.25033045 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.25251848 +1 90.4403988 +1 0.0000000 +0 1 2 0
N 2.25078791 +1 89.5498972 +1 -179.9142176 +1 1 3 2
N 2.25309873 +1 89.4314013 +1 -179.9070365 +1 1 2 3
N 2.22756933 +1 96.1417736 +1 -92.3685334 +1 1 2 5
H 1.02365406 +1 112.3729393 +1 99.9674348 +1 6 1 2
H 1.02444444 +1 110.3026931 +1 -117.4297352 +1 6 1 7
H 1.02146797 +1 113.1557784 +1 14.1318308 +1 5 1 2
H 1.02207194 +1 110.9504445 +1 -118.3097576 +1 5 1 9
H 1.02124630 +1 114.0827939 +1 -174.5468998 +1 4 1 5
H 1.02048304 +1 116.9487713 +1 123.9304793 +1 4 1 11
H 1.02211366 +1 111.2468339 +1 -75.5950007 +1 3 1 2
H 1.02151520 +1 112.7734554 +1 -118.2663513 +1 3 1 13
H 1.02071624 +1 116.9483235 +1 51.1821882 +1 2 1 3
H 1.02352275 +1 108.2945828 +1 -119.1326405 +1 2 1 15
N 2.22835289 +1 83.8837610 +1 179.7777232 +1 1 2 6
H 1.02449268 +1 110.5134198 +1 -161.7365791 +1 17 1 2
H 1.02372047 +1 112.1970456 +1 -117.4403268 +1 17 1 18
H 1.02124251 +1 114.0137930 +1 -117.0800431 +1 2 1 16
H 1.02066649 +1 115.4074695 +1 -121.5268888 +1 3 1 14
H 1.02358988 +1 108.2222060 +1 119.0300448 +1 4 1 12
H 1.02056255 +1 115.3289586 +1 -119.9721153 +1 5 1 10
H 1.02273086 +1 116.7590943 +1 -120.5141714 +1 6 1 8
H 1.02259579 +1 116.6971553 +1 -121.9890570 +1 17 1 19