Accuracy
mo(acac)3
4827 Mo(acac)3
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Geometry predicted using PM7
ΔHf: -285.6 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 QUARTET PM7
Mo(acac)3
H=-285.6 HR=NIST
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.06112415 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.09205936 +1 77.4887200 +1 0.0000000 +0 1 2 0
O 1.90505377 +1 152.7390807 +1 -1.5072724 +1 1 2 3
O 1.88680172 +1 115.6254754 +1 -124.2543862 +1 1 2 3
O 1.92709272 +1 74.9624294 +1 160.2895839 +1 1 2 3
O 1.90215668 +1 85.5216711 +1 76.1948324 +1 1 2 3
C 1.26810963 +1 137.7980091 +1 -7.8672978 +1 2 1 3
C 1.49653959 +1 114.6329549 +1 -174.5566281 +1 8 2 1
C 1.39371021 +1 123.1320623 +1 5.5154325 +1 8 2 1
C 1.26040621 +1 136.4880978 +1 9.0038545 +1 3 1 2
C 1.49770287 +1 114.9737147 +1 172.9309966 +1 11 3 1
C 1.33565993 +1 133.3297483 +1 -31.8487839 +1 4 1 5
C 1.48224254 +1 113.9523884 +1 -148.9193994 +1 13 4 1
C 1.39100072 +1 119.8046461 +1 31.9080554 +1 13 4 1
C 1.33924597 +1 137.8948161 +1 176.9730261 +1 5 1 2
C 1.47997248 +1 114.0580178 +1 170.6501985 +1 16 5 1
C 1.33113308 +1 132.2545380 +1 -113.5563351 +1 6 1 2
C 1.48579644 +1 113.0161523 +1 -161.3114730 +1 18 6 1
C 1.38673961 +1 121.4199692 +1 18.6109507 +1 18 6 1
C 1.33941935 +1 132.8020522 +1 104.5934203 +1 7 1 2
C 1.48234890 +1 113.3957176 +1 156.1053972 +1 21 7 1
H 1.10333184 +1 111.4490401 +1 -2.1474403 +1 9 8 2
H 1.09833535 +1 111.4495426 +1 -122.5914104 +1 9 8 2
H 1.09968662 +1 110.8640634 +1 117.2769201 +1 9 8 2
H 1.08051640 +1 119.6689693 +1 -179.1721697 +1 10 8 2
H 1.10312897 +1 111.4246610 +1 1.3826349 +1 12 11 3
H 1.09933095 +1 110.8308665 +1 -118.1548297 +1 12 11 3
H 1.09819154 +1 111.3929123 +1 121.7299365 +1 12 11 3
H 1.10261412 +1 110.9312481 +1 7.9694060 +1 14 13 4
H 1.09940435 +1 111.2194685 +1 -111.2477816 +1 14 13 4
H 1.09834306 +1 111.5684331 +1 127.9101512 +1 14 13 4
H 1.08577750 +1 119.0754744 +1 173.1598734 +1 15 13 4
H 1.10255254 +1 111.1005115 +1 4.4981899 +1 17 16 5
H 1.09977452 +1 111.2613346 +1 -114.8319879 +1 17 16 5
H 1.09889730 +1 111.5249086 +1 124.4719308 +1 17 16 5
H 1.10229463 +1 110.9893829 +1 -4.0248743 +1 19 18 6
H 1.09792605 +1 111.4317929 +1 -123.8620532 +1 19 18 6
H 1.09894945 +1 111.1397637 +1 115.3531574 +1 19 18 6
H 1.08640843 +1 118.9039287 +1 179.2137426 +1 20 18 6
H 1.10169032 +1 111.1209245 +1 -0.8820030 +1 22 21 7
H 1.09930624 +1 111.2511101 +1 -120.4500176 +1 22 21 7
H 1.09870827 +1 111.3381492 +1 118.9251057 +1 22 21 7