PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dibenzene vanadium
3014 Dibenzene vanadium
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ΔHf: 25.6 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
Dibenzene vanadium
H=25.6 HR=NIST
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.27115683 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.43624215 +1 70.9178839 +1 0.0000000 +0 2 1 0
C 1.43624727 +1 119.5539889 +1 56.1230464 +1 3 2 1
C 1.40571203 +1 120.2319510 +1 -1.4347010 +1 4 3 2
C 1.43566777 +1 120.1817198 +1 0.4064749 +1 5 4 3
C 1.43576479 +1 119.5816829 +1 0.4731681 +1 6 5 4
H 1.09663859 +1 133.6167365 +1 -112.1358322 +1 2 1 3
H 1.09020320 +1 120.0260910 +1 -129.9474881 +1 3 2 1
H 1.09661708 +1 118.9298951 +1 174.1810772 +1 4 3 2
H 1.09659633 +1 120.6936485 +1 175.3163068 +1 5 4 3
H 1.08980696 +1 120.0990982 +1 174.9720510 +1 6 5 4
H 1.09673881 +1 118.8601664 +1 174.8370164 +1 7 6 5
C 2.26424172 +1 127.6394665 +1 67.0767008 +1 1 2 3
C 1.40836984 +1 72.1753019 +1 64.4865796 +1 14 1 2
C 1.42749763 +1 120.3105398 +1 54.1786508 +1 15 14 1
C 1.44154417 +1 119.5669534 +1 1.2964849 +1 16 15 14
C 1.40742448 +1 120.1200964 +1 -0.7114377 +1 17 16 15
C 1.42902510 +1 120.3053488 +1 -0.3893201 +1 18 17 16
H 1.09546335 +1 133.2918015 +1 -51.1852387 +1 14 1 2
H 1.09803895 +1 120.2808831 +1 -130.0762178 +1 15 14 1
H 1.09069973 +1 120.5065622 +1 175.3981379 +1 16 15 14
H 1.09514649 +1 118.8931955 +1 174.3938711 +1 17 16 15
H 1.09793149 +1 120.3432825 +1 175.0764299 +1 18 17 16
H 1.09058088 +1 120.4366605 +1 175.2498536 +1 19 18 17