Accuracy

cs(i)o3 (qqqaws01)   6338 Cs(I)O3 (QQQAWS01)

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    #  Species Formula
  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
  6333 Cs(I)O6I2 (XIDBUH) (Geo)C24H48O12I2Cs2
  6334 CsO6I2 (NELMEW) (Geo)C24H48O12I2Cs2
  6335 CsO6I2 (NELMEW)C24H48O12I2Cs2
  6336 Cs2I3 anionI3Cs2
  6337 Cs(I)O3 (QQQAWS01) (Geo)C16H36O4Cs4
  6338 Cs(I)O3 (QQQAWS01) C16H36O4Cs4
  6339 Barium, dicationBa
  6340 Barium, cationBa
  6341 Barium, atomBa
  6342 Ba(II)N6(2+) (BINDAD10) (Geo)C8H32N8Ba
  6343 Ba(II)N8(2+) (SARNAA) (Geo)C8H32N8Ba
  6344 Barium oxide (Geo)OBa
  6345 Barium oxideOBa
  6346 Ba(II)O4N4 (ZUTGAW) (Geo)C34H70N4O4Ba
  6347 Ba(II)O8(2+) (KEFFEG) (Geo)C12H28O8Ba
  6348 Barium EDTA WARNINGC10H12N2O8Ba


ΔHf: -473.6 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
Cs(I)O3 (QQQAWS01)
 H=-473.6 HR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cs     4.30785816 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.86593560 +1   41.2866789 +1    0.0000000 +0     1     2     0
  C     3.42690110 +1   75.3194750 +1 -159.4167611 +1     1     2     3
  C     2.55345188 +1  104.4456981 +1    0.3809551 +1     4     1     2
  C     2.55199592 +1   60.0417805 +1  -99.3275457 +1     5     4     1
  C     1.30795764 +1  119.9227844 +1 -130.9397831 +1     3     1     2
  O     2.86378740 +1   84.7201150 +1  -84.3307077 +1     2     1     3
 Cs     2.87276268 +1   97.3843416 +1  -49.1126311 +1     8     2     1
  O     2.35931831 +1   55.7681100 +1  -31.7067144 +1     4     1     5
  O     2.88395184 +1   84.4574609 +1 -116.5890077 +1     1     2     4
 Cs     2.84682034 +1   97.4832245 +1  -49.1278169 +1    11     1     2
  C     1.56809417 +1  109.9810680 +1    0.3575515 +1     7     3     1
  C     1.56823921 +1  109.9569382 +1  120.0168014 +1     7     3    13
  C     1.56799006 +1  109.9343620 +1  119.9841038 +1     7     3    14
  C     1.30789687 +1  119.2962506 +1 -131.5006103 +1    11     1    12
  C     1.56812814 +1  109.9391718 +1 -119.6067252 +1    16    11     1
  C     1.56814356 +1  109.9852594 +1  119.9565418 +1    16    11    17
  C     1.56800816 +1  109.9608437 +1  120.0165951 +1    16    11    18
  C     1.30783169 +1  120.2289660 +1 -130.8376306 +1     8     2     9
  C     1.56801298 +1  109.9775066 +1 -120.1632748 +1    20     8     2
  C     1.56801406 +1  109.9457564 +1  120.0565585 +1    20     8    21
  C     1.56836628 +1  109.9396222 +1  119.9797336 +1    20     8    22
  H     1.09153254 +1   70.8661342 +1 -111.5411473 +1     4     1    10
  H     1.09514704 +1   54.8428497 +1 -132.3348557 +1     4     1    24
  H     1.08712607 +1  159.2499699 +1   39.9740112 +1     4     1    25
  H     1.09470261 +1  144.1737042 +1   46.3383244 +1     5     4     6
  H     1.09227112 +1   87.1184613 +1  119.7504563 +1     5     4    27
  H     1.08667903 +1   94.9226747 +1  108.5097250 +1     5     4    28
  H     1.09382175 +1  144.7183962 +1   40.4148438 +1     6     5     4
  H     1.09271034 +1   88.6142921 +1  122.6447430 +1     6     5    30
  H     1.08688958 +1   92.9776889 +1  108.6110582 +1     6     5    31
  H     1.09323809 +1  109.2680576 +1   60.4289086 +1    13     7     3
  H     1.09348321 +1  109.2385188 +1 -119.6027208 +1    13     7    33
  H     1.08681717 +1  111.7258107 +1 -120.1804021 +1    13     7    34
  H     1.09351281 +1  109.2287035 +1  -58.8704359 +1    14     7     3
  H     1.09316103 +1  109.2728314 +1  119.6208322 +1    14     7    36
  H     1.08683094 +1  111.7120229 +1  120.2044361 +1    14     7    37
  H     1.09356446 +1  109.2353371 +1  -59.0514265 +1    15     7     3
  H     1.09330562 +1  109.2739405 +1  119.5616051 +1    15     7    39
  H     1.08679475 +1  111.7581004 +1  120.2543547 +1    15     7    40
  H     1.09346683 +1  109.3013213 +1   59.7088411 +1    17    16    11
  H     1.09329034 +1  109.2709937 +1 -119.6476913 +1    17    16    42
  H     1.08686037 +1  111.7046939 +1 -120.1572073 +1    17    16    43
  H     1.09330725 +1  109.2931347 +1   60.5184228 +1    18    16    11
  H     1.09364552 +1  109.2216580 +1 -119.6688435 +1    18    16    45
  H     1.08682533 +1  111.7155155 +1 -120.1385554 +1    18    16    46
  H     1.09309483 +1  109.2764653 +1   60.7427337 +1    19    16    11
  H     1.09347720 +1  109.2075824 +1 -119.5619220 +1    19    16    48
  H     1.08672092 +1  111.7449950 +1 -120.2029823 +1    19    16    49
  H     1.08684457 +1  111.7154176 +1 -179.0481673 +1    21    20     8
  H     1.09311919 +1  109.3203436 +1 -120.2781106 +1    21    20    51
  H     1.09364555 +1  109.1976006 +1 -119.5999765 +1    21    20    52
  H     1.09334759 +1  109.2562193 +1  -59.3389982 +1    22    20     8
  H     1.08685798 +1  111.7010055 +1 -120.1935293 +1    22    20    54
  H     1.09319505 +1  109.2849471 +1 -120.1996353 +1    22    20    55
  H     1.09343362 +1  109.2347813 +1   59.9479939 +1    23    20     8
  H     1.08679223 +1  111.7270477 +1  120.1529798 +1    23    20    57
  H     1.09333548 +1  109.2589006 +1  120.2271752 +1    23    20    58
  C     1.30774611 +1   38.6734028 +1  179.2814638 +1    10     4     1