|
PM7 cis-Sr(II)(H2O)4.F2 H=-455.7 HR=PW91D D=1.33 DR=PW91D Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 1.76878290 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 3.19400037 +1 83.4240742 +1 0.0000000 +0 2 1 0 O 2.95762062 +1 47.6824805 +1 -77.3474190 +1 2 1 3 O 2.26604166 +1 130.4093245 +1 -144.4278112 +1 1 2 3 F 1.78986475 +1 133.5181388 +1 115.1111900 +1 1 2 5 O 3.16972745 +1 88.4467855 +1 75.2454339 +1 6 1 2 H 0.98021092 +1 76.3840079 +1 -76.6019554 +1 7 6 1 H 0.96426145 +1 51.2349213 +1 -120.6417186 +1 7 6 8 H 0.95872045 +1 84.2406709 +1 -165.5145101 +1 4 2 1 H 1.00430572 +1 109.0025594 +1 -103.2155483 +1 4 2 10 H 0.96641855 +1 42.7227148 +1 -161.5263481 +1 3 2 1 H 0.96337550 +1 72.9191099 +1 -136.3209982 +1 3 2 12 H 0.97277295 +1 109.0585057 +1 -179.7198579 +1 5 1 2 H 0.96702157 +1 112.9178715 +1 -113.9335213 +1 5 1 14