Accuracy

diphenyl disulfone   2271 Diphenyl disulfone

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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 disulfone C12H10O4S2
  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
  2281 Mg(II)S2O4 (KIWSEO)C10H12N2O4MgS2


ΔHf: -115.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Diphenyl disulfone
 H=-115.04 HR=NIST HWT=0.5
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39425467 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39392458 +1  120.0092314 +1    0.0000000 +0     2     1     0
  C     1.39423407 +1  119.7243781 +1    0.1295761 +1     3     2     1
  C     1.39420162 +1  120.4097861 +1   -0.3934384 +1     4     3     2
  C     1.39380057 +1  119.7212459 +1    0.4245540 +1     5     4     3
  S     1.75710796 +1  119.7830922 +1 -179.1190068 +1     4     3     5
  S     2.13464714 +1  107.0875469 +1  -90.2415592 +1     7     4     3
  C     1.75705278 +1  107.1743119 +1 -179.9157184 +1     8     7     4
  C     1.39418096 +1  119.7908000 +1   90.3560325 +1     9     8     7
  C     1.39395654 +1  119.7219280 +1  179.4758534 +1    10     9     8
  C     1.39424406 +1  120.0228991 +1   -0.2050685 +1    11    10     9
  C     1.39429178 +1  120.1022490 +1   -0.0689935 +1    12    11    10
  C     1.39376882 +1  120.0176449 +1    0.1148492 +1    13    12    11
  O     1.44467006 +1  108.7857697 +1 -113.6304703 +1     7     4     8
  O     1.44461400 +1  108.8088279 +1 -132.7025733 +1     7     4    15
  O     1.44467357 +1  105.5384783 +1 -115.8633011 +1     8     7     9
  O     1.44470308 +1  105.5027479 +1 -128.3162404 +1     8     7    17
  H     1.08965531 +1  119.9380520 +1 -179.8929244 +1     1     2     3
  H     1.08809192 +1  120.0259563 +1  179.9210787 +1     2     1     3
  H     1.09702630 +1  119.1808626 +1 -179.8502283 +1     3     2     4
  H     1.09703070 +1  121.0925129 +1 -179.8695288 +1     5     4     6
  H     1.08809367 +1  119.9617453 +1  179.7687478 +1     6     5     4
  H     1.09703468 +1  121.0950594 +1 -179.8912291 +1    10     9    11
  H     1.08809902 +1  119.9480308 +1  179.9481529 +1    11    10    12
  H     1.08967697 +1  119.9514191 +1  179.9944853 +1    12    11    13
  H     1.08811151 +1  120.0195432 +1  179.9196638 +1    13    12    14
  H     1.09702945 +1  119.1932872 +1 -179.7364801 +1    14    13    12