Accuracy
pd(ii)(me2o)(ome)(h2o)(me2co)
5201 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)
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Geometry predicted using PM7
ΔHf: -26.4 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.
CHARGE=1 PM7
Pd(II)(Me2O)(OMe)(H2O)(Me2CO)
H=-26.4 HR=PW91D
Pd -0.12347368 +1 -0.28039804 +1 0.15996494 +1
O 1.97781191 +1 0.06670373 +1 0.22680141 +1
O -0.65988278 +1 1.84360981 +1 0.26787335 +1
O -2.02751804 +1 -0.12483499 +1 0.29121610 +1
O 1.09051763 +1 -2.00795868 +1 -0.17376351 +1
H 2.72525744 +1 -0.36094635 +1 -0.21246274 +1
H 2.26668425 +1 0.51910043 +1 1.02863332 +1
C -1.83644954 +1 2.65431734 +1 0.24807333 +1
C 0.00159880 +1 1.69840490 +1 -0.99030637 +1
C -3.20353516 +1 -0.19754354 +1 -0.41553844 +1
C -0.37375872 +1 -2.09217479 +1 1.61043254 +1
C 0.57481632 +1 -2.74681070 +1 0.68049846 +1
H -2.50235293 +1 2.38937016 +1 -0.57711699 +1
H -2.30714799 +1 2.41285220 +1 1.21436534 +1
H -1.52190895 +1 3.70450661 +1 0.20473375 +1
H -0.31461233 +1 2.44844309 +1 -1.72386365 +1
H -0.21951289 +1 0.65419795 +1 -1.45456104 +1
H 1.07045322 +1 1.81224692 +1 -0.76015630 +1
C 0.88690830 +1 -4.18665863 +1 0.72327022 +1
H -0.61110699 +1 -2.65744372 +1 2.52275633 +1
H -0.06131257 +1 -1.03283175 +1 1.95790976 +1
H -1.34976100 +1 -1.89646534 +1 1.06312866 +1
H 1.53417634 +1 -4.44292303 +1 1.58569942 +1
H -0.01852531 +1 -4.81487085 +1 0.82297965 +1
H 1.42400831 +1 -4.53287310 +1 -0.18251276 +1
H -3.88588807 +1 0.57121814 +1 -0.02311513 +1
H -3.63374719 +1 -1.19691961 +1 -0.25409177 +1
H -2.98498535 +1 -0.04084001 +1 -1.48189617 +1