PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Y(III)(Cp)2O2(plus) (PEZDAZ)
4566 Y(III)(Cp)2O2(+) (PEZDAZ)
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ΔHf: -13.5 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=1 PM7
Y(III)(Cp)2O2(+) (PEZDAZ)
H=-13.5 HR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.26270141 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.26232289 +1 107.2926976 +1 0.0000000 +0 1 2 0
C 2.68898733 +1 89.2460171 +1 119.0900014 +1 1 2 3
C 1.44555138 +1 100.3033417 +1 -143.8808382 +1 4 1 2
C 1.38453778 +1 108.7672159 +1 91.1657519 +1 5 4 1
C 1.43213750 +1 108.7478808 +1 1.0423689 +1 6 5 4
C 1.38553320 +1 108.3701526 +1 0.0073970 +1 7 6 5
C 1.48470638 +1 127.3549078 +1 -177.6636008 +1 8 7 6
C 1.46405012 +1 120.1917054 +1 -79.2552049 +1 2 1 3
C 1.43866837 +1 116.0798995 +1 -145.6810773 +1 2 1 10
C 2.68901895 +1 118.0765481 +1 142.2450687 +1 1 2 4
C 1.44573198 +1 100.1300830 +1 -34.5424019 +1 12 1 2
C 1.38456901 +1 108.7636027 +1 91.0797806 +1 13 12 1
C 1.43208734 +1 108.7521652 +1 1.0615830 +1 14 13 12
C 1.46001183 +1 89.8551164 +1 105.7817095 +1 12 1 13
C 1.48475068 +1 123.9910447 +1 77.7850108 +1 16 12 1
C 1.46407069 +1 120.2848489 +1 -79.5485957 +1 3 1 2
C 1.43838630 +1 116.1605517 +1 -146.0521016 +1 3 1 18
H 1.06991770 +1 104.5578088 +1 -128.8878528 +1 4 1 5
H 1.07082118 +1 124.2718468 +1 176.0563656 +1 5 4 6
H 1.07064113 +1 126.8963697 +1 177.0040935 +1 6 5 7
H 1.06967757 +1 124.4782962 +1 178.3384326 +1 7 6 8
H 1.12008194 +1 109.4713332 +1 -46.9140562 +1 9 8 7
H 1.11144841 +1 111.1495951 +1 -113.8942727 +1 9 8 24
H 1.11120230 +1 99.7296794 +1 64.2952083 +1 10 2 1
H 1.10381788 +1 107.2939467 +1 115.2638286 +1 10 2 26
H 1.10915109 +1 103.2233892 +1 -36.0264906 +1 11 2 1
H 1.09857495 +1 108.5015254 +1 -116.7861790 +1 11 2 28
H 1.09555380 +1 109.8956256 +1 -122.3416153 +1 11 2 29
H 1.06982534 +1 104.7279978 +1 125.3294295 +1 12 1 16
H 1.07079892 +1 124.2603204 +1 176.0332687 +1 13 12 14
H 1.07066674 +1 126.8992777 +1 177.0196780 +1 14 13 15
H 1.06968614 +1 124.4788534 +1 178.3320716 +1 15 14 13
H 1.11143653 +1 111.1533330 +1 22.8587123 +1 17 16 12
H 1.12007316 +1 109.4839136 +1 113.8922857 +1 17 16 35
H 1.10373786 +1 107.3180323 +1 179.7379973 +1 18 3 1
H 1.11116444 +1 99.7578817 +1 -115.3081366 +1 18 3 37
H 1.09565123 +1 109.8592587 +1 85.2605249 +1 19 3 1
H 1.09851922 +1 108.5180358 +1 122.3063692 +1 19 3 39
H 1.10913922 +1 103.2594685 +1 116.8113332 +1 19 3 40