PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Cs(plus)(H2O)3.Cl
6305 Cs(+)(H2O)3.Cl
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ΔHf: -247.4 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.
Dipole: 5.8 Debye, 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
Cs(+)(H2O)3.Cl
H=-247.4 HR=PW91D D=5.8 DR=PW91D
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.26493301 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.28982686 +1 95.1265308 +1 0.0000000 +0 1 2 0
Cl 3.16092211 +1 60.0920556 +1 46.9225909 +1 3 1 2
O 3.29534846 +1 93.1977968 +1 95.6411026 +1 1 2 3
H 0.97922221 +1 81.1281448 +1 -42.8383567 +1 2 1 3
H 0.94937397 +1 165.5404746 +1 -117.4894255 +1 2 1 6
H 0.95055569 +1 176.1289715 +1 178.2161372 +1 3 1 4
H 0.98054770 +1 79.3396392 +1 45.2871390 +1 3 1 2
H 0.97978837 +1 78.9679905 +1 -50.2898530 +1 5 1 2
H 0.95032456 +1 175.6488617 +1 148.0371646 +1 5 1 10