PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)4r
1694 Na(+)(H2O)4 (Geo)
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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.
CHARGE=1 PM7
Na(+)(H2O)4
<Na-O> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.34729300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.53300426 +1 106.8915196 +1 0.0000000 +0 1 2 0
O 2.53744073 +1 113.4314760 +1 117.3914213 +1 1 2 3
O 2.53377121 +1 108.8568035 +1 119.2578535 +1 1 2 4
H 0.96221133 +1 127.3253818 +1 151.9933245 +1 2 1 3
H 0.96228784 +1 127.0739221 +1 -176.3733649 +1 2 1 6
H 0.96186556 +1 128.1792689 +1 -80.9997884 +1 3 1 2
H 0.96225126 +1 126.0764723 +1 -174.9855279 +1 3 1 8
H 0.96189184 +1 127.0359857 +1 165.4739200 +1 4 1 2
H 0.96213773 +1 127.3126034 +1 -178.3624458 +1 4 1 10
H 0.96216907 +1 126.9049263 +1 -84.4214555 +1 5 1 2
H 0.96209162 +1 127.5016250 +1 -177.4601028 +1 5 1 12