PM7 Accuracy

phenothiazine   2120 Phenothiazine

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    #  Species Formula
  2110 Sulfur nitrideNS
  2111 Hydrogen isothiocyanateHCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS
  2113 Methyl isothiocyanateC2H3NS
  2114 Methyl thiocyanateC2H3NS
  2115 EthanethioamideC2H5NS
  2116 4-MethylthiazoleC4H5NS
  2117 BenzothiazoleC7H5NS
  2118 BenzenecarbothioamideC7H8NS
  2119 N,N-(Dimethyl)thiobenzamideC9H11NS
  2120 Phenothiazine C12H9NS
  2121 ThioureaCH4N2S
  2122 TetramethylthioureaC5H12N2S
  2123 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2124 Sulfur monoxide (triplet)OS
  2125 HOSHOS
  2126 Carbon oxysulfideCOS
  2127 Ethyne sulfenic acidC2H2OS
  2128 Thiolacetic acidC2H4OS
  2129 Dimethyl sulfoxideC2H6OS
  2130 Dimethyl sulfoxide (Geo)C2H6OS


DHf: 66.5 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
Phenothiazine
 H=66.49 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.38940657  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39372315  1  120.4712570  1    0.0000000  0     2     1     0
  C     1.39360366  1  119.9348068  1    0.0059380  1     3     2     1
  C     1.39192748  1  120.2826632  1   -0.0100840  1     4     3     2
  C     1.40828501  1  119.7563289  1    0.0116766  1     1     2     3
  N     1.39832827  1  117.3564919  1  179.9800270  1     6     1     2
  C     1.39824438  1  125.3857218  1 -179.8547080  1     7     6     1
  C     1.40826560  1  117.3663800  1  179.8916422  1     8     7     6
  C     1.38945951  1  119.7366329  1 -179.9810331  1     9     8     7
  C     1.39367683  1  120.4916869  1    0.0107131  1    10     9     8
  C     1.39366454  1  119.9299767  1   -0.0125798  1    11    10     9
  C     1.40316614  1  123.0256779  1   -0.1174872  1     8     7     6
  S     1.76170896  1  117.4760424  1  179.9445632  1     5     4     3
  H     1.08638676  1  119.9446617  1  179.9946270  1     1     2     3
  H     1.09010290  1  119.6354748  1 -179.9985991  1     2     1     6
  H     1.08685982  1  120.1207567  1 -179.9897310  1     3     2     1
  H     1.09296740  1  119.0038098  1  179.9928355  1     4     3     2
  H     1.01435011  1  117.2893750  1   -0.0221410  1     7     6     1
  H     1.08635416  1  120.3255472  1   -0.0032005  1     9     8     7
  H     1.09012340  1  119.6262549  1 -179.9939325  1    10     9     8
  H     1.08682880  1  120.1279096  1  179.9943868  1    11    10     9
  H     1.09295753  1  118.9899149  1  179.9919127  1    12    11    10