PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)6
1699 Na(+)(H2O)6
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ΔHf: -251.8 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.
CHARGE=1 PM7
Na(+)(H2O)6
H=-251.8 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.71617735 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.71563531 +1 59.5740487 +1 0.0000000 +0 1 2 0
O 2.69147743 +1 59.9685609 +1 -70.3944676 +1 1 2 3
O 2.70667686 +1 122.9344717 +1 -117.6026281 +1 1 2 4
O 2.72473486 +1 129.3998608 +1 -75.4305324 +1 1 2 5
H 0.96905022 +1 99.1871171 +1 87.6031889 +1 2 1 3
H 0.96950543 +1 99.0425054 +1 18.7392626 +1 3 1 2
H 0.95844914 +1 139.2157483 +1 -146.7208536 +1 4 1 2
H 0.95976593 +1 139.0934822 +1 26.8676560 +1 5 1 2
H 0.95916169 +1 139.5053700 +1 -37.6178488 +1 6 1 2
O 2.67750599 +1 59.6501819 +1 179.5922913 +1 1 6 2
H 0.95955637 +1 138.7837226 +1 -42.8342207 +1 12 1 3
H 0.95982553 +1 139.9477718 +1 129.1477008 +1 3 1 8
H 0.97019715 +1 98.9026133 +1 127.8805464 +1 12 1 13
H 0.96889583 +1 99.2622111 +1 129.3607918 +1 6 1 11
H 0.96973824 +1 98.1561550 +1 126.5512707 +1 5 1 10
H 0.95985452 +1 139.3018996 +1 128.5480307 +1 2 1 7
H 0.96885277 +1 98.6648649 +1 -128.3851803 +1 4 1 9