PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
chromium diacetate, dimer
3226 Chromium diacetate, dimer
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ΔHf: -476.5 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
UHF MS=3 RELSCF=50 PM7
Chromium diacetate, dimer
H=-476.46 HR=NIST
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cr 2.93408752 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.27805574 +1 36.5555267 +1 0.0000000 +0 1 2 0
C 1.26920407 +1 65.0072890 +1 -170.5370319 +1 3 1 2
O 3.19018908 +1 37.9738281 +1 7.3917279 +1 2 1 3
C 1.49629700 +1 117.9365050 +1 -178.2207582 +1 4 3 1
O 1.99947458 +1 79.7181908 +1 179.8558443 +1 1 2 5
C 1.26214509 +1 127.9787566 +1 6.0255978 +1 7 1 2
O 1.98891403 +1 79.5959487 +1 -178.3961307 +1 2 1 3
C 1.49656517 +1 118.3768964 +1 177.9916212 +1 8 7 1
O 2.00817035 +1 77.8442605 +1 -92.0139071 +1 1 2 5
C 1.25998561 +1 129.5743281 +1 -9.7559296 +1 11 1 2
O 1.97429108 +1 81.2877196 +1 107.1135772 +1 2 1 3
C 1.49631078 +1 118.5509608 +1 -173.9806535 +1 12 11 1
O 2.00027742 +1 79.6250693 +1 88.1039855 +1 1 2 5
C 1.26206491 +1 127.9659705 +1 -7.6234540 +1 15 1 2
O 1.98745027 +1 79.6497057 +1 -74.4713581 +1 2 1 3
C 1.49651802 +1 118.3835368 +1 -175.4760621 +1 16 15 1
H 1.10192408 +1 110.2974996 +1 -106.5099643 +1 6 4 3
H 1.10092875 +1 110.9778697 +1 134.8139103 +1 6 4 3
H 1.10143070 +1 111.3844464 +1 13.3934982 +1 6 4 3
H 1.10145692 +1 111.2078900 +1 156.5720290 +1 10 8 7
H 1.10098465 +1 111.1253324 +1 35.0608992 +1 10 8 7
H 1.10138963 +1 110.3092334 +1 -84.0378547 +1 10 8 7
H 1.10150498 +1 111.4053546 +1 -172.7900111 +1 14 12 11
H 1.10135767 +1 110.4823377 +1 66.8794522 +1 14 12 11
H 1.10137197 +1 110.7854457 +1 -51.7089069 +1 14 12 11
H 1.10139595 +1 111.2850626 +1 -160.8389312 +1 18 16 15
H 1.10145389 +1 110.3008080 +1 79.5382767 +1 18 16 15
H 1.10101580 +1 111.0519707 +1 -39.3693109 +1 18 16 15