PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nahso4.2h2or
2220 NaHSO4.(H2O)2 (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.
PM7
NaHSO4.(H2O)2
<> <Na-S> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.07817898 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.92598700 +1 85.4417395 +1 0.0000000 +0 1 2 0
O 1.48865355 +1 57.2573337 +1 160.6659657 +1 3 1 2
O 1.49175609 +1 57.8702148 +1 -161.4144265 +1 3 1 4
O 1.70471031 +1 99.4995974 +1 -98.6192110 +1 3 1 5
O 2.85805292 +1 179.9979761 +1 -135.1924539 +1 1 2 3
H 0.96166985 +1 93.3550036 +1 -57.3691694 +1 2 1 3
H 0.96986894 +1 87.3668744 +1 104.0092093 +1 2 1 8
O 1.44306771 +1 157.2528052 +1 179.8689177 +1 3 1 6
H 0.94148939 +1 168.0567503 +1 -85.3369067 +1 7 1 2
H 0.98135272 +1 79.9706499 +1 -127.0231510 +1 7 1 11
H 0.95599153 +1 116.1312263 +1 -179.2007609 +1 6 3 1