PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.br
4144 Li(+)(H2O)5.Br
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ΔHf: -359.0 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.
PM7
Li(+)(H2O)5.Br
H=-359.0 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.34828638 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.98196919 +1 106.8787406 +1 0.0000000 +0 1 2 0
O 3.97552379 +1 105.2066246 +1 100.5601356 +1 1 2 3
Br 2.52305992 +1 83.3247120 +1 -50.6020330 +1 1 2 4
O 2.25152503 +1 117.5246640 +1 91.7013616 +1 1 2 5
O 2.24768344 +1 116.0360236 +1 176.5057319 +1 1 2 6
H 0.95436537 +1 145.1948729 +1 155.7939833 +1 2 1 3
H 0.96874929 +1 107.0616681 +1 158.5007158 +1 2 1 8
H 0.96804521 +1 82.6831688 +1 15.3392518 +1 3 1 2
H 0.96870359 +1 79.5269647 +1 105.1832666 +1 3 1 10
H 0.96825506 +1 80.9216306 +1 -13.3328821 +1 4 1 2
H 0.96928048 +1 81.1129795 +1 19.6431071 +1 4 1 7
H 0.94996812 +1 143.0262597 +1 117.1565206 +1 6 1 2
H 0.98930998 +1 110.3085424 +1 162.8927199 +1 6 1 14
H 0.95004143 +1 143.3508345 +1 -81.5747998 +1 7 1 2
H 0.98851565 +1 110.6027817 +1 167.3358025 +1 7 1 16