PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
molybdenum dioxide di(acetylacetonate)
4828 Molybdenum dioxide di(acetylacetonate)
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ΔHf: -289.2 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.
PULAY RELSCF=0.1 GNORM=0.1 SHIFT=80 PM7
Molybdenum dioxide di(acetylacetonate)
H=-289.2 HR=NIST
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.00670299 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.17777796 +1 77.7325013 +1 0.0000000 +0 1 2 0
C 1.24818798 +1 134.3133178 +1 2.4231364 +1 3 1 2
C 1.27803153 +1 139.5836392 +1 -0.4517773 +1 2 1 3
C 1.41353453 +1 123.2865192 +1 -3.1727892 +1 4 3 1
C 1.49927636 +1 116.3402086 +1 177.0438359 +1 4 3 1
C 1.49493468 +1 113.8698926 +1 179.4186623 +1 5 2 1
O 2.00661984 +1 160.7437318 +1 37.2485477 +1 1 2 5
O 2.17896681 +1 86.6093234 +1 72.6798895 +1 1 2 5
C 1.24803098 +1 134.2991386 +1 -168.0917995 +1 10 1 2
C 1.27798219 +1 139.5877118 +1 37.5667776 +1 9 1 2
C 1.41358139 +1 123.3011519 +1 -1.6873135 +1 11 10 1
C 1.49932402 +1 116.3454463 +1 178.4738496 +1 11 10 1
C 1.49493179 +1 113.8775539 +1 178.1522870 +1 12 9 1
O 1.69989987 +1 93.8265638 +1 167.1664255 +1 1 2 5
O 1.69976876 +1 98.6838166 +1 -93.4109753 +1 1 2 5
H 1.08198337 +1 118.5805670 +1 -178.7345349 +1 6 4 3
H 1.09816628 +1 111.2319133 +1 -121.7051966 +1 7 4 3
H 1.09965824 +1 111.0147893 +1 118.3865851 +1 7 4 3
H 1.10136445 +1 111.4975855 +1 -1.3933458 +1 7 4 3
H 1.10006657 +1 111.1263252 +1 -118.1545400 +1 8 5 2
H 1.09916037 +1 111.2961818 +1 121.7165550 +1 8 5 2
H 1.10426266 +1 111.5407285 +1 1.6572675 +1 8 5 2
H 1.08196510 +1 118.5711083 +1 -178.8300451 +1 13 11 10
H 1.09801427 +1 111.3149302 +1 -122.9855216 +1 14 11 10
H 1.09975034 +1 110.9345456 +1 117.1186679 +1 14 11 10
H 1.10128802 +1 111.5059386 +1 -2.5590395 +1 14 11 10
H 1.10028863 +1 111.0114234 +1 -115.7922608 +1 15 12 9
H 1.09888240 +1 111.4204824 +1 124.0820548 +1 15 12 9
H 1.10423389 +1 111.5419767 +1 3.8358877 +1 15 12 9