PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe(acac)3 anion
3380 Fe(II)(Acac)3 anion
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ΔHf: -340.2 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.
QUINTET CHARGE=-1 UHF PM7
Fe(II)(Acac)3 anion
H=-340.2 HR=NIST
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.97580763 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.97554755 +1 97.4047981 +1 0.0000000 +0 1 2 0
O 1.91157404 +1 81.7201031 +1 177.4758398 +1 1 3 2
O 1.84739482 +1 87.3978132 +1 -85.3430875 +1 1 2 3
O 1.91172134 +1 81.7307805 +1 -97.2610273 +1 1 2 5
O 1.84731731 +1 85.4625817 +1 -90.8895087 +1 1 2 6
C 1.26158036 +1 120.5031458 +1 -0.3961422 +1 2 1 3
C 1.50764659 +1 112.8594443 +1 -179.8949108 +1 8 2 1
C 1.39801237 +1 127.5807574 +1 -179.8005552 +1 8 2 9
C 1.26158746 +1 120.4926594 +1 0.3357445 +1 3 1 2
C 1.50769100 +1 112.8426458 +1 179.6361406 +1 11 3 1
C 1.31751750 +1 116.0174319 +1 -136.6785237 +1 4 1 3
C 1.49437755 +1 112.9640496 +1 -152.1849823 +1 13 4 1
C 1.38619411 +1 123.0862944 +1 -177.5561756 +1 13 4 14
C 1.33727572 +1 114.7513084 +1 -125.4991303 +1 5 1 2
C 1.48749343 +1 112.6528260 +1 140.3825863 +1 16 5 1
C 1.31722515 +1 116.0440201 +1 -136.0288967 +1 6 1 2
C 1.49454718 +1 112.9312083 +1 -152.4324236 +1 18 6 1
C 1.38612328 +1 123.1460400 +1 -177.4969151 +1 18 6 19
C 1.33717767 +1 114.8572302 +1 136.4540823 +1 7 1 2
C 1.48747958 +1 112.6339266 +1 140.9051151 +1 21 7 1
H 1.10204922 +1 110.5974968 +1 -1.3779259 +1 9 8 2
H 1.09477357 +1 111.0459219 +1 -119.8312546 +1 9 8 23
H 1.09550308 +1 110.7437774 +1 -120.7904193 +1 9 8 24
H 1.08344873 +1 116.7919308 +1 179.9974220 +1 10 8 2
H 1.10205359 +1 110.5961562 +1 0.4646723 +1 12 11 3
H 1.09501523 +1 110.9144521 +1 -119.6656423 +1 12 11 27
H 1.09523607 +1 110.8734962 +1 -120.7893233 +1 12 11 28
H 1.10113668 +1 109.9011695 +1 -2.9252735 +1 14 13 4
H 1.09362730 +1 111.5681643 +1 -119.9469547 +1 14 13 30
H 1.09610955 +1 110.6954983 +1 -121.3984019 +1 14 13 31
H 1.08334972 +1 118.5856128 +1 -178.7767034 +1 15 13 4
H 1.10089843 +1 110.1808161 +1 7.3496976 +1 17 16 5
H 1.09845074 +1 110.4311447 +1 -118.4108873 +1 17 16 34
H 1.09398095 +1 111.7686949 +1 -121.1932439 +1 17 16 35
H 1.10114849 +1 109.9055034 +1 -3.1589306 +1 19 18 6
H 1.09357987 +1 111.5669934 +1 -119.9719581 +1 19 18 37
H 1.09615186 +1 110.6797326 +1 -121.3905200 +1 19 18 38
H 1.08342013 +1 118.5577353 +1 -178.8516110 +1 20 18 6
H 1.10094445 +1 110.1698416 +1 6.3397535 +1 22 21 7
H 1.09831541 +1 110.4791964 +1 -118.4620776 +1 22 21 41
H 1.09408409 +1 111.7402792 +1 -121.2048919 +1 22 21 42