Accuracy

cs2o2 (elokof)a   6322 Cs2O2 (ELOKOF)a

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    #  Species Formula
  6312 Cesium iodide (Geo)ICs
  6313 Cesium iodide, anionICs
  6314 Cs(+)(H2O)3.IH6O3ICs
  6315 Cs(+)(H2O)3.I (Geo)H6O3ICs
  6316 Cesium, dimerCs2
  6317 Cesium, dimer (Geo)Cs2
  6318 Cesium, dimer, anionCs2
  6319 Cesium oxide (Cs2O)OCs2
  6320 Cesium hydroxide dimerH2O2Cs2
  6321 Cs2O2 (ELOKOF)a (Geo)C12H10O2Cs2
  6322 Cs2O2 (ELOKOF)a C12H10O2Cs2
  6323 Cesium fluoride, dimer (Geo)F2Cs2
  6324 Cesium sulfateO4SCs2
  6325 Cs2SO4 (Geo)O4SCs2
  6326 Cs2S4 (JUPQIU) (Geo)C16H14S4Cs2
  6327 Cesium chloride, dimerCl2Cs2
  6328 Cesium chloride, dimer (Geo)Cl2Cs2
  6329 Cesium bromide, dimerBr2Cs2
  6330 Cesium bromide, dimer (Geo)Br2Cs2
  6331 Cesium iodide, dimerI2Cs2
  6332 Cesium iodide, dimer (Geo)I2Cs2


ΔHf: -145.7 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
Cs2O2 (ELOKOF)a
 H=-145.7 HR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cs     4.71467540 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.79922711 +1   57.5909301 +1    0.0000000 +0     1     2     0
  C     2.33644853 +1   79.3911180 +1  -56.6657056 +1     3     1     2
  C     1.38590283 +1  147.6458317 +1  158.2477690 +1     4     3     1
  C     1.39458931 +1  121.0795376 +1   -0.6104072 +1     5     4     3
  C     1.40658520 +1  119.3673399 +1    3.5287631 +1     6     5     4
  C     1.37550494 +1  121.1896020 +1   -3.8723587 +1     7     6     5
  H     1.09125724 +1  119.5853690 +1 -179.9475895 +1     5     4     6
  H     1.08042613 +1  120.4871732 +1  175.5050977 +1     6     5     7
  H     1.09075435 +1  118.8179034 +1  179.9554819 +1     7     6     8
  O     2.79521000 +1   57.6973482 +1 -178.8056763 +1     2     1     3
  C     1.24790681 +1  110.0380610 +1   46.1248128 +1    12     2     1
  C     1.43897181 +1  120.6209532 +1   18.8806945 +1    13    12     2
  C     1.38596890 +1  120.3109066 +1 -178.9072962 +1    14    13    12
  C     1.39456133 +1  121.0641025 +1    3.5559223 +1    15    14    13
  C     1.40631368 +1  119.3840635 +1   -3.6667256 +1    16    15    14
  C     1.37573328 +1  121.1926784 +1    3.4827770 +1    17    16    15
  H     1.09068167 +1  118.8372162 +1 -179.7479553 +1    17    16    18
  H     1.08043167 +1  120.4747551 +1 -175.6024629 +1    16    15    17
  H     1.09132515 +1  119.5885908 +1  179.6758790 +1    15    14    16
  H     1.08611396 +1   91.8476090 +1  176.8099673 +1     4     3     5
  H     1.08236361 +1  122.3105207 +1  178.6947525 +1     8     7     6
  H     1.08626112 +1  118.9781277 +1 -173.8082698 +1    14    13    15
  H     1.08227248 +1  122.2892032 +1 -178.3869731 +1    18    17    16
  C     1.24787314 +1  109.8407539 +1    9.9642603 +1     3     1     4