PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

li(i)o2s2 (yubvum)   2268 Li(I)O2S2 (YUBVUM)

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    #  Species Formula
  2258 Di-tert-butyl disulfideC8H18S2
  2259 DibutyldisulfideC8H18S2
  2260 Diphenyl disulfideC12H10S2
  2261 Diisopropyldithiocarbamic acidC7H15NS2
  2262 Dipropyldithiocarbamic acidC7H15NS2
  2263 S2(CN)2C2N2S2
  2264 ThiocyanogenC2N2S2
  2265 Bis-diethylamino disulfideC8H20N2S2
  2266 1,3-Dithiolan-2-oneC3H4OS2
  2267 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2268 Li(I)O2S2 (YUBVUM) H26LiC21NO2S2
  2269 Cys-cys (Geo)C6H12N2O3S2
  2270 CYS-CYSC6H12N2O3S2
  2271 Met-met (Geo)C10H20N2O3S2
  2272 Diphenyl disulfoneC12H10O4S2
  2273 FSSFF2S2
  2274 FSSF (Geo)F2S2
  2275 SSF2 (Geo)F2S2
  2276 SSF2F2S2
  2277 Magnesium di-hydrosulfideH2MgS2
  2278 Magnesium dithiol (Geo)H4MgS2


ΔHf: -78.7 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.
  
 PM7
Li(I)O2S2 (YUBVUM)
 H=-78.7 HR=PW91D
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.44736800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.65228101 +1  107.3216603 +1    0.0000000 +0     1     2     0
  C     1.34658878 +1   34.5982287 +1    0.4150426 +1     3     1     2
  C     1.44121217 +1  157.0930479 +1   -6.1818278 +1     3     1     4
  C     1.39746263 +1  118.9053944 +1  111.8361117 +1     5     3     1
  C     1.39231812 +1  118.8742904 +1  178.6457694 +1     6     5     3
  C     1.39404831 +1  120.2549494 +1    0.0144354 +1     7     6     5
  C     1.39450281 +1  120.2836584 +1   -0.0309332 +1     8     7     6
  C     1.39812704 +1  119.6078699 +1  178.5657170 +1     5     3     6
  C     1.44072491 +1   88.2177659 +1 -176.0765238 +1     3     1     5
  C     1.39758723 +1  118.8698505 +1  106.9529603 +1    11     3     1
  C     1.39226467 +1  118.8956461 +1  178.5603990 +1    12    11     3
  C     1.39384102 +1  120.2403284 +1    0.0581813 +1    13    12    11
  C     1.39453191 +1  120.2860280 +1   -0.0273704 +1    14    13    12
  C     1.39813593 +1  119.6541620 +1  178.5199210 +1    11     3    12
  O     2.20028712 +1  119.9443102 +1 -127.5900453 +1     2     1     3
  C     1.42963149 +1  104.7047425 +1  152.5726609 +1    17     2     1
  C     1.53462508 +1  106.6192175 +1  -81.8779180 +1    18    17     2
  C     1.54233491 +1  104.5522095 +1  -17.8204475 +1    19    18    17
  C     1.43010710 +1  106.4534208 +1 -114.1039525 +1    17     2    18
  O     2.20368596 +1  129.8637489 +1 -117.2964855 +1     2     1    17
  C     1.43029545 +1  106.2889955 +1  -52.9604642 +1    22     2     1
  C     1.53422979 +1  106.4926958 +1   79.7421623 +1    23    22     2
  C     1.54224667 +1  104.4958163 +1   19.0337174 +1    24    23    22
  C     1.42938700 +1  104.4576197 +1  113.8991526 +1    22     2    23
  H     1.08804702 +1  120.3230671 +1  179.4970228 +1     6     5     7
  H     1.08856283 +1  119.6875068 +1  179.7055223 +1     7     6     8
  H     1.08786969 +1  119.8815864 +1  179.7486526 +1     8     7     9
  H     1.08859896 +1  120.0209599 +1  179.5104253 +1     9     8     7
  H     1.08902691 +1  120.4626327 +1    2.2939067 +1    10     5     3
  H     1.08813783 +1  120.3112402 +1  179.5353938 +1    12    11    13
  H     1.08858015 +1  119.6959968 +1  179.7582362 +1    13    12    14
  H     1.08786127 +1  119.8727400 +1  179.7748425 +1    14    13    15
  H     1.08851733 +1  120.0261791 +1  179.5195187 +1    15    14    13
  H     1.08905846 +1  120.4843091 +1    2.3311482 +1    16    11     3
  H     1.10397579 +1  107.2492569 +1 -120.6171700 +1    18    17    19
  H     1.10267409 +1  105.9732186 +1 -116.2990539 +1    18    17    37
  H     1.10501479 +1  112.2745324 +1  120.7002926 +1    19    18    20
  H     1.10084528 +1  111.6190511 +1  118.4758707 +1    19    18    39
  H     1.10594939 +1  111.2429298 +1  120.3259292 +1    20    19    18
  H     1.10058318 +1  111.6906467 +1  117.9009256 +1    20    19    41
  H     1.10311658 +1  106.0356382 +1  -42.6551970 +1    21    17     2
  H     1.10362843 +1  107.2594318 +1 -116.5366537 +1    21    17    43
  H     1.10315666 +1  106.0082325 +1 -122.8612133 +1    23    22    24
  H     1.10367782 +1  107.2670994 +1 -116.4800064 +1    23    22    45
  H     1.10065157 +1  111.7045945 +1  120.9252409 +1    24    23    25
  H     1.10602435 +1  112.1149482 +1  118.4438073 +1    24    23    47
  H     1.10093536 +1  111.6262365 +1  120.2247634 +1    25    24    23
  H     1.10461630 +1  111.2786149 +1  117.7909727 +1    25    24    49
  H     1.10403440 +1  107.2989937 +1  158.0896946 +1    26    22     2
  H     1.10256961 +1  105.9910766 +1 -116.3001028 +1    26    22    51
  S     1.72271869 +1  118.9337683 +1 -179.8912126 +1     4     3     1