PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(i)n3i (jeprur)
5843 Li(I)N3I (JEPRUR)
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ΔHf: 21.2 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
Li(I)N3I (JEPRUR)
H=21.2 HR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Li 2.81100857 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.24724274 +1 107.0544738 +1 0.0000000 +0 2 1 0
C 1.34722226 +1 117.3959680 +1 -0.2252826 +1 3 2 1
C 1.40258866 +1 122.3453077 +1 -179.2769141 +1 4 3 2
C 1.39144954 +1 118.7797398 +1 -0.0028358 +1 5 4 3
C 1.39519751 +1 119.1452994 +1 -0.0130208 +1 6 5 4
C 1.34968646 +1 124.0563533 +1 -179.2891884 +1 3 2 4
N 2.24543065 +1 107.1600412 +1 122.5595516 +1 2 1 3
C 1.34716088 +1 117.3459598 +1 -0.0954819 +1 9 2 1
C 1.40255553 +1 122.3510084 +1 179.1276720 +1 10 9 2
C 1.39128745 +1 118.7731442 +1 0.0365987 +1 11 10 9
C 1.39509822 +1 119.1423622 +1 -0.0025728 +1 12 11 10
C 1.34959984 +1 124.0957216 +1 179.0998394 +1 9 2 10
N 2.24937904 +1 106.9370361 +1 120.0340594 +1 2 1 9
C 1.34717318 +1 117.3464394 +1 0.4665975 +1 15 2 1
C 1.40260497 +1 122.3544656 +1 179.6196502 +1 16 15 2
C 1.39136736 +1 118.7797464 +1 -0.0037425 +1 17 16 15
C 1.39522888 +1 119.1451476 +1 0.0077212 +1 18 17 16
C 1.34963736 +1 124.1221397 +1 179.6098322 +1 15 2 16
H 1.10413007 +1 117.1675853 +1 -179.9766549 +1 4 3 5
H 1.08778280 +1 120.2331758 +1 179.9841955 +1 5 4 6
H 1.08975295 +1 120.5553585 +1 -179.9978752 +1 6 5 7
H 1.08506280 +1 120.7659653 +1 -179.9905742 +1 7 6 5
H 1.09499699 +1 116.6445631 +1 -0.7547098 +1 8 3 2
H 1.10417147 +1 117.1734556 +1 179.9895899 +1 10 9 11
H 1.08776373 +1 120.2431542 +1 -179.9781142 +1 11 10 12
H 1.08975660 +1 120.5538527 +1 -179.9755232 +1 12 11 13
H 1.08505181 +1 120.7623536 +1 -179.9877926 +1 13 12 11
H 1.09505518 +1 116.6371607 +1 0.9228182 +1 14 9 2
H 1.10414903 +1 117.1736042 +1 179.9756084 +1 16 15 17
H 1.08774465 +1 120.2406294 +1 -179.9915840 +1 17 16 18
H 1.08970727 +1 120.5519850 +1 -179.9966501 +1 18 17 19
H 1.08500465 +1 120.7708337 +1 -179.9983981 +1 19 18 17
H 1.09500959 +1 116.6402283 +1 0.4217470 +1 20 15 2