Accuracy

aa_19_met-met r   2270 Met-met (Geo)

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    #  Species Formula
  2260 Diisopropyldithiocarbamic acidC7H15NS2
  2261 Dipropyldithiocarbamic acidC7H15NS2
  2262 S2(CN)2C2N2S2
  2263 ThiocyanogenC2N2S2
  2264 Bis-diethylamino disulfideC8H20N2S2
  2265 1,3-Dithiolan-2-oneC3H4OS2
  2266 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2267 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2268 Cys-cys (Geo)C6H12N2O3S2
  2269 CYS-CYSC6H12N2O3S2
  2270 Met-met (Geo) C10H20N2O3S2
  2271 Diphenyl disulfoneC12H10O4S2
  2272 FSSFF2S2
  2273 FSSF (Geo)F2S2
  2274 SSF2 (Geo)F2S2
  2275 SSF2F2S2
  2276 Magnesium di-hydrosulfideH2MgS2
  2277 Magnesium dithiol (Geo)H4MgS2
  2278 Mg(II)(H2O)4(H2S)2H12O4MgS2
  2279 Mg(II)(H2O)4(H2S)2 (Geo)H12O4MgS2
  2280 Mg(II)S2O4 (KIWSEO) (Geo)C10H12N2O4MgS2


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