PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
aa_19_met-met r
2271 Met-met (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
Met-met
<> <><> <><><Phi> <><><> <><><Psi> GR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52468821 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.45979642 +1 110.4831323 +1 0.0000000 +0 2 1 0
C 1.37936165 +1 120.1385391 +1 -122.7315300 +1 3 2 1
C 1.54036144 +1 116.5412927 +1 176.3951953 +1 4 3 2
N 1.46874380 +1 110.8083982 +1 154.5398550 +1 5 4 3
H 5.47809786 +1 151.3018168 +1 136.0654980 +1 5 4 6
H 2.61718730 +1 78.3332550 +1 153.4639895 +1 6 5 4
H 1.77252074 +1 99.4885350 +1 31.0997166 +1 8 6 5
H 2.18476003 +1 94.1274365 +1 -40.8075596 +1 5 4 7
H 1.77116828 +1 66.0688510 +1 84.7935853 +1 10 5 4
O 1.21308637 +1 121.3597043 +1 177.7184988 +1 4 3 5
H 1.12207038 +1 110.2679803 +1 145.8449093 +1 5 4 10
H 1.00975627 +1 111.9112245 +1 148.3228597 +1 6 5 8
C 2.50915798 +1 141.0706407 +1 134.8320593 +1 2 1 3
C 1.52400516 +1 35.4774450 +1 -21.8396892 +1 15 2 1
S 1.84043009 +1 144.3969558 +1 -3.5918070 +1 15 2 16
C 1.82004371 +1 101.5014106 +1 173.6711049 +1 17 15 2
H 1.09774591 +1 108.0997845 +1 179.1307342 +1 18 17 15
H 1.09435962 +1 112.1292798 +1 -118.8262773 +1 18 17 19
H 1.09483801 +1 112.0612212 +1 -122.4006483 +1 18 17 20
H 1.10556494 +1 89.7146670 +1 -124.8753461 +1 15 2 17
H 1.10616322 +1 91.7065854 +1 -106.4112977 +1 15 2 22
H 1.11009385 +1 111.3752183 +1 -121.7085802 +1 16 15 2
H 1.11226486 +1 110.7008294 +1 -117.6112333 +1 16 15 24
O 1.19891474 +1 127.3827489 +1 149.9958232 +1 1 2 3
H 1.13514234 +1 107.8883320 +1 105.4255477 +1 2 1 15
H 1.00987170 +1 116.5248261 +1 171.6834405 +1 3 2 4
O 1.35790498 +1 111.2419855 +1 178.3772681 +1 1 2 26
H 1.01210085 +1 111.7206798 +1 121.4485612 +1 6 5 14
H 0.98990786 +1 113.6781952 +1 179.2157348 +1 29 1 2
C 1.10931349 +1 98.3233476 +1 -37.1199122 +1 8 6 9
C 1.10901086 +1 37.1596451 +1 39.9788399 +1 11 10 5
S 1.83959923 +1 110.4040944 +1 -146.4385508 +1 32 8 6
C 1.09408073 +1 76.2423174 +1 -60.6783588 +1 7 5 4
H 1.09761114 +1 107.9287516 +1 156.6869132 +1 35 7 5
H 1.09469920 +1 108.6431033 +1 116.7676724 +1 35 7 36