Accuracy
RuC10 (CEJLOS)
5013 RuC10 (CEJLOS)
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Geometry predicted using PM7
ΔHf: 54.3 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.
UHF PM7
RuC10 (CEJLOS)
H=54.3 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.20085592 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 3.21626897 +1 71.6094049 +1 0.0000000 +0 1 2 0
C 2.20587727 +1 63.8159776 +1 -160.1546993 +1 1 2 3
C 1.43730565 +1 71.0360534 +1 37.3865346 +1 4 1 2
C 1.48956175 +1 120.2632101 +1 1.0658029 +1 2 1 3
C 1.55038904 +1 111.9206096 +1 30.9868977 +1 6 2 1
C 1.48949077 +1 36.2848853 +1 178.7782961 +1 3 1 2
C 1.43649484 +1 126.0217542 +1 -89.0804609 +1 8 3 1
C 1.43261780 +1 108.4531932 +1 175.4577295 +1 9 8 3
C 1.43449572 +1 107.9276992 +1 1.2840622 +1 10 9 8
C 1.43727998 +1 107.9663769 +1 0.0218846 +1 11 10 9
H 2.24180332 +1 85.6858240 +1 -103.0240627 +1 2 1 6
H 2.24114823 +1 85.6390674 +1 -135.8064860 +1 4 1 5
H 1.07574371 +1 130.1000705 +1 -103.1743540 +1 4 1 14
H 1.07488787 +1 125.6465764 +1 125.0458350 +1 5 4 1
H 1.11147555 +1 109.7516744 +1 121.1279740 +1 6 2 7
H 1.10900613 +1 110.2714763 +1 116.5862187 +1 6 2 17
H 1.11038406 +1 108.4461562 +1 44.2789647 +1 7 6 2
H 1.10541231 +1 108.6237325 +1 115.8748924 +1 7 6 19
H 1.10905936 +1 106.4694753 +1 -101.9474636 +1 3 1 8
H 1.11141575 +1 140.2317818 +1 143.9771751 +1 3 1 21
H 1.07528282 +1 125.7988954 +1 175.2936883 +1 9 8 10
H 1.07615482 +1 125.8082379 +1 172.5623396 +1 10 9 11
H 1.07575900 +1 125.7898091 +1 171.1579032 +1 11 10 12
H 1.07488894 +1 125.6448120 +1 172.3951542 +1 12 11 10
C 1.07525515 +1 31.3169214 +1 -52.3597459 +1 13 2 1
C 1.07621626 +1 31.2766493 +1 50.9764376 +1 14 4 1