PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
re(c5h5)(c6h6)
7419 Re(C5H5)(C6H6)
(Previous)
(Back)
(Next)
ΔHf: 149.0 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.
Dipole: 0.2 Debye, 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.
I.P.: 4.3 eV, 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
Re(C5H5)(C6H6)
I=4.326 IR=PW91D D=0.213 DR=PW91D H=149.0 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.28943981 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.29856233 +1 65.1458857 +1 0.0000000 +0 1 2 0
C 1.42218805 +1 71.6075945 +1 102.6165563 +1 2 1 3
C 1.42313740 +1 70.9232606 +1 -102.7478748 +1 3 1 2
C 1.42733237 +1 119.8580494 +1 55.4102380 +1 5 3 1
C 2.28764250 +1 179.9885671 +1 108.7068893 +1 1 2 3
C 1.43900154 +1 72.2818789 +1 110.8603069 +1 7 1 2
C 1.43053394 +1 70.5398373 +1 -117.0040078 +1 7 1 8
C 1.43244263 +1 108.4881897 +1 -62.1610580 +1 8 7 1
C 1.43466526 +1 107.8151683 +1 0.2876406 +1 10 8 7
H 1.08831662 +1 127.0521038 +1 114.3318415 +1 2 1 4
H 1.08899969 +1 127.5345587 +1 -113.6615606 +1 3 1 5
H 1.08982570 +1 119.8609519 +1 123.3516667 +1 4 2 1
H 1.08869164 +1 120.1114603 +1 179.3928285 +1 5 3 6
H 1.08896502 +1 120.0332957 +1 179.4162828 +1 6 5 3
H 1.07454586 +1 123.8964457 +1 -120.9210789 +1 7 1 9
H 1.07477199 +1 125.9954090 +1 -178.2745673 +1 8 7 10
H 1.07471113 +1 126.1720183 +1 -118.9442590 +1 9 7 1
H 1.07384215 +1 126.1452957 +1 -177.9167153 +1 10 8 11
H 1.07507995 +1 126.0814881 +1 -178.3796121 +1 11 10 8
C 1.42018846 +1 71.9238168 +1 114.3096798 +1 2 1 12
H 1.09088185 +1 119.6869122 +1 -122.7062997 +1 22 2 1