PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ii)(cp)2n2 (todhoj01)
8087 Pb(II)(Cp)2N2 (TODHOJ01)
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ΔHf: 72.3 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.
PM7
Pb(II)(Cp)2N2 (TODHOJ01)
H=72.3 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 4.58355449 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 3.74091147 +1 51.4515687 +1 0.0000000 +0 1 2 0
C 3.06007512 +1 132.0408536 +1 7.5147215 +1 1 2 3
C 2.33436431 +1 68.8554748 +1 -96.0952037 +1 4 1 2
C 1.48249762 +1 64.0594361 +1 -28.9057333 +1 2 1 3
C 1.47806691 +1 160.5817262 +1 80.5615960 +1 2 1 6
C 1.47871130 +1 88.3195112 +1 165.2167367 +1 2 1 7
C 3.85053828 +1 84.7604678 +1 -140.3474032 +1 1 2 4
C 1.36271488 +1 45.0482620 +1 121.1603433 +1 9 1 2
C 1.48267367 +1 108.9560691 +1 -49.8236833 +1 10 9 1
C 1.48124220 +1 104.2142248 +1 -3.0498865 +1 11 10 9
C 1.36239249 +1 109.0479122 +1 3.0783207 +1 12 11 10
C 1.48235629 +1 94.7229344 +1 -18.7241411 +1 3 1 2
C 1.47856895 +1 134.0839759 +1 126.4361721 +1 3 1 14
C 1.47940131 +1 93.7523861 +1 122.8521293 +1 3 1 15
H 2.20893011 +1 60.2938712 +1 -64.2196119 +1 4 1 5
H 1.06852045 +1 98.8010972 +1 -100.4875442 +1 4 1 17
H 2.18831942 +1 130.8438450 +1 -118.9794185 +1 4 1 18
H 2.18897675 +1 93.9574438 +1 132.7128479 +1 5 4 1
H 1.07026607 +1 160.8393121 +1 173.9516084 +1 5 4 20
H 1.11265968 +1 109.3498978 +1 -38.1497220 +1 6 2 1
H 1.10716037 +1 113.3306503 +1 -118.6298637 +1 6 2 22
H 1.09931876 +1 114.6195391 +1 -133.2554847 +1 7 2 1
H 1.10264678 +1 108.9826098 +1 121.7117340 +1 7 2 24
H 1.10312312 +1 109.0067291 +1 116.4438460 +1 7 2 25
H 1.10301524 +1 109.0513722 +1 1.1665762 +1 8 2 1
H 1.09894492 +1 114.5914936 +1 122.0193485 +1 8 2 27
H 1.10305282 +1 108.9007591 +1 121.5802195 +1 8 2 28
H 1.06952452 +1 141.8846764 +1 97.5454896 +1 9 1 10
H 1.06898055 +1 127.9651243 +1 -179.3307290 +1 10 9 11
H 1.08740289 +1 118.0537729 +1 -132.7897614 +1 11 10 12
H 1.07549472 +1 123.0556061 +1 179.7710746 +1 12 11 13
H 1.06882148 +1 127.8049903 +1 178.9253345 +1 13 12 11
H 1.10722233 +1 113.3880461 +1 -168.0851514 +1 14 3 1
H 1.11611690 +1 108.6177284 +1 118.4623754 +1 14 3 35
H 1.10109969 +1 109.2939082 +1 -58.7208116 +1 15 3 1
H 1.09986990 +1 114.4432666 +1 -121.8272515 +1 15 3 37
H 1.10319899 +1 108.9399042 +1 -121.4808839 +1 15 3 38
H 1.10515905 +1 108.8833148 +1 -79.3546625 +1 16 3 1
H 1.09885918 +1 114.5989316 +1 -121.8001397 +1 16 3 40
H 1.10315060 +1 109.4041094 +1 -122.2041807 +1 16 3 41
C 1.08682090 +1 36.3645698 +1 49.9642538 +1 17 4 1
C 1.06935175 +1 29.4928484 +1 -64.5240062 +1 19 4 1
C 1.06948164 +1 29.4723183 +1 -1.0764219 +1 20 5 4