Accuracy

2b DCB tweezer    109 2b DCB tweezer

(Previous)     (Back)     (Next)         Geometry from the BEGDB - the Benchmark Energy and Geometry Database

    

    #  Species Formula
    99 Water dimer Structure 3 (Planar Open Cs)H4O2
   100 Water dimer Structure 4 (Cyclic Ci)H4O2
   101 Water dimer Structure 5 (Cyclic C2)H4O2
   102 Water dimer Structure 6 (Cyclic C2h)H4O2
   103 Water dimer Structure 7 (Triply Hydrogen Bonded Cs)H4O2
   104 Water dimer Structure 8 (Non-planar Bifurcated C2v)H4O2
   105 Water dimer Structure 9 (Non-planar Bifurcated C2v)H4O2
   106 WaterH2O
   107 WaterH2O
   108 2a TCNA tweezerC54H34N4
   109 2b DCB tweezer C50H34N2
   110 3a TNF pincerC55H47N5O19
   111 3b NDB pincerC48H44N5O15Cl
   112 4a C60 catcherC120H28
   113 4b C70 catcherC130H28
   114 5a GLH mcyleC62H68N8O6
   115 5b BQ mcyleC64H66N6O6
   116 6a BuNH4 CB6C40H48N25O12
   117 6b PrNH4 CB6C39H46N25O12
   118 7a FECP CB7C60H72N30O14Fe
   119 7b ADOH CB7C52H58N28O15


ΔHf: -20.5 kcal/mol,     REF: T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. JCTC, 9, 1580 (2013)
  
 0SCF HTML
2b DCB tweezer
 H=-20.5+"2b DCB tweezer separated.mop" HR=S12L HWT=5
  C    -0.14570000 +0   3.43910000 +0  -0.49540800 +0
  C    -1.30840000 +1   3.20240000 +0  -1.22950000 +0
  C    -2.47540000 +0   2.96220000 +1  -0.50312000 +0
  C    -2.47040000 +0   2.93070000 +0   0.90303100 +0
  C    -1.30590000 +0   3.14060000 +0   1.63700000 +0
  C    -0.15120000 +0   3.41960000 +0   0.90982900 +0
  C    -3.90790000 +0   2.61710000 +0  -0.93708400 +0
  C    -4.10960000 +0   1.15380000 +0  -0.52736900 +0
  C    -4.08570000 +0   1.12620000 +0   0.87961200 +0
  C    -3.89170000 +0   2.57180000 +0   1.34082000 +0
  C    -4.18410000 +0  -0.01900000 +0  -1.27599000 +0
  C    -4.21820000 +0  -1.21900000 +0  -0.56644500 +0
  C    -4.17820000 +0  -1.24400000 +0   0.83911400 +0
  C    -4.10810000 +0  -0.07200000 +0   1.58963000 +0
  C    -4.69030000 +0   3.30710000 +0   0.22183600 +0
  C     1.27925000 +0   3.81280000 +0  -0.91840900 +0
  C     1.25586000 +0   3.79990000 +0   1.36162000 +0
  C     2.20421000 +0   2.68270000 +0   0.93044500 +0
  C     2.23066000 +0   2.69270000 +0  -0.47529500 +0
  C     3.01904000 +0   1.83430000 +0   1.67564000 +0
  C     3.91692000 +0   1.04570000 +0   0.96041800 +0
  C     3.96355000 +0   1.06470000 +0  -0.44398600 +0
  C     3.09915000 +0   1.86740000 +0  -1.19075000 +0
  C     1.59083000 +0   4.83010000 +0   0.23101600 +0
  C     5.11316000 +0   0.13170000 +0  -0.85242700 +0
  C     4.70388000 +0  -1.28400000 +0  -0.44796800 +0
  C     4.63391000 +0  -1.29700000 +0   0.95910900 +0
  C     5.02622000 +0   0.10230000 +0   1.42787000 +0
  C     4.40597000 +0  -2.42100000 +0  -1.18216000 +0
  C     4.00592000 +0  -3.57800000 +0  -0.49200200 +0
  C     3.91297000 +0  -3.58100000 +0   0.89939100 +0
  C     4.23132000 +0  -2.43300000 +0   1.64357000 +0
  C     6.08987000 +0   0.43330000 +0   0.33092200 +0
  C    -4.13060000 +0  -2.71700000 +0   1.24962000 +0
  C    -2.76910000 +0  -3.22500000 +0   0.76813600 +0
  C    -2.80610000 +0  -3.20000000 +0  -0.63812100 +0
  C    -4.19130000 +0  -2.67700000 +0  -1.03025000 +0
  C    -1.62380000 +0  -3.61000000 +0   1.44567000 +0
  C    -0.50470000 +0  -3.99600000 +0   0.69093200 +0
  C    -0.54080000 +0  -3.97200000 +0  -0.70236500 +0
  C    -1.69690000 +0  -3.56200000 +0  -1.38545000 +0
  C    -5.02720000 +0  -3.31800000 +0   0.12187600 +0
  H    -1.30750000 +0   3.22230000 +0  -2.31702000 +0
  H    -1.30230000 +0   3.11180000 +0   2.72383000 +0
  H    -4.17840000 +0   2.87520000 +0  -1.96170000 +0
  H    -4.14590000 +0   2.78710000 +0   2.37920000 +0
  H    -4.20050000 +0  -0.00390000 +0  -2.36369000 +0
  H    -4.05580000 +0  -0.09300000 +0   2.67545000 +0
  H    -4.54720000 +0   4.39160000 +0   0.24291200 +0
  H    -5.75450000 +0   3.05190000 +0   0.22344200 +0
  H     1.39721000 +0   4.15750000 +0  -1.94647000 +0
  H     1.35128000 +0   4.13050000 +0   2.39659000 +0
  H     2.99186000 +0   1.82640000 +0   2.76232000 +0
  H     3.13620000 +0   1.88640000 +0  -2.27752000 +0
  H     0.91603000 +0   5.69210000 +0   0.22898400 +0
  H     2.63763000 +0   5.14980000 +0   0.24376300 +0
  H     5.49103000 +0   0.25240000 +0  -1.86835000 +0
  H     5.32398000 +0   0.19390000 +0   2.47286000 +0
  H     4.47881000 +0  -2.42800000 +0  -2.26722000 +0
  H     3.76600000 +0  -4.47900000 +0  -1.04863000 +0
  H     3.59691000 +0  -4.48400000 +0   1.41451000 +0
  H     4.15784000 +0  -2.44200000 +0   2.72771000 +0
  H     6.41206000 +0   1.47840000 +0   0.35767300 +0
  H     6.94975000 +0  -0.24300000 +0   0.35369600 +0
  H    -4.39140000 +0  -2.93900000 +0   2.28485000 +0
  H    -4.50640000 +0  -2.86500000 +0  -2.05732000 +0
  H    -1.58080000 +0  -3.61000000 +0   2.53133000 +0
  H     0.40620000 +0  -4.29900000 +0   1.19888000 +0
  H     0.34149000 +0  -4.26100000 +0  -1.26616000 +0
  H    -1.71240000 +0  -3.53300000 +0  -2.47196000 +0
  H    -6.05560000 +0  -2.94500000 +0   0.15546400 +0
  H    -5.00690000 +0  -4.41200000 +0   0.10200400 +0
  C     0.24008000 +0  -0.54000000 +0  -2.34574000 +0
  C     1.33112000 +0  -1.08000000 +0  -1.64822000 +0
  C     1.32309000 +0  -1.10700000 +0  -0.26419700 +0
  C     0.22331000 +0  -0.58800000 +0   0.43584500 +0
  C    -0.87620000 +0  -0.06500000 +0  -0.25826700 +0
  C    -0.86470000 +0  -0.03900000 +0  -1.64291000 +0
  C     0.25199000 +0  -0.50300000 +0  -3.77293000 +0
  C     0.22012000 +0  -0.59500000 +0   1.86401000 +0
  H     2.17970000 +0  -1.47500000 +0  -2.19231000 +0
  H     2.16002000 +0  -1.52800000 +0   0.27774700 +0
  H    -1.72710000 +0   0.32370000 +0   0.28611500 +0
  H    -1.70910000 +0   0.36830000 +0  -2.18252000 +0
  N     0.26030000 +0  -0.46900000 +0  -4.93566000 +0
  N     0.21928000 +0  -0.59500000 +0   3.02657000 +0