Accuracy

7 Phenylalanine residues trimer     95 7 Phenylalanine residues trimer

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    #  Species Formula
    85 63 Benzene - AcOHC8H10O2
    86 64 Peptide - EthyleneC5H11NO
    87 65 Pyridine - EthyneC7H7N
    88 66 MeNH2 - PyridineC6H10N2
    89 1 Circumcoronene adenineC59H23N5
    90 2 Circumcoronene GC base pairC63H28N8O2
    91 3 Coronene dimerC48H24
    92 4 GCGC base pair stackC18H20N16O4
    93 5 Guanine trimerC15H15N15O3
    94 6 Octadecane dimerC36H76
    95 7 Phenylalanine residues trimer C33H42N6O6
    96 Water dimer Structure 1 (Non-planar open Cs)H4O2
    97 Water dimer Structure 10 (Planar Bifurcated C2v)H4O2
    98 Water dimer Structure 2 (Open Ci)H4O2
    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


ΔHf: -26.0 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
7 Phenylalanine residues trimer
 H=-25.99+"7 Phenylalanine residues trimer separated.mop" HR=CCSDT HWT=5
  C    -4.12753787 +0  -8.27354662 +0 -15.22488714 +0
  C    -4.99730445 +0  -7.68279995 +0 -16.15026253 +0
  C    -6.05640226 +0  -8.45050368 +0 -16.65326657 +0
  C    -6.26025484 +0  -9.75969448 +0 -16.21769306 +0
  C    -5.40084727 +0 -10.32697779 +0 -15.27588204 +0
  C    -4.32662886 +0  -9.58289040 +0 -14.78804554 +0
  C    -4.82061525 +0  -6.24014328 +0 -16.55815275 +0
  C    -5.69708620 +0  -5.25893928 +0 -15.71886648 +0
  C    -5.41471192 +0  -3.81775598 +0 -16.17967845 +0
  C    -7.93878945 +0  -6.04158834 +0 -14.99809985 +0
  C    -9.39726799 +0  -6.17813364 +0 -15.39415045 +0
  N    -4.47421969 +0  -3.16008065 +0 -15.46140558 +0
  N    -7.12076400 +0  -5.49275606 +0 -15.92539981 +0
  O    -7.53429582 +0  -6.44135758 +0 -13.89272676 +0
  O    -5.98962547 +0  -3.35413363 +0 -17.16942664 +0
  H    -9.63264047 +0  -7.24338418 +0 -15.48598320 +0
  H    -4.26760582 +0  -2.20219682 +0 -15.71641199 +0
  H   -10.02225447 +0  -5.76665766 +0 -14.59680911 +0
  H    -9.64052648 +0  -5.67989869 +0 -16.33696035 +0
  H    -7.50446992 +0  -5.05924164 +0 -16.76121836 +0
  H    -5.48275573 +0  -5.38918772 +0 -14.65655558 +0
  H    -5.07489365 +0  -6.09908187 +0 -17.61507699 +0
  H    -3.77671203 +0  -5.93639829 +0 -16.42616667 +0
  H    -6.72709037 +0  -8.01285981 +0 -17.38886856 +0
  H    -3.28831624 +0  -7.69910768 +0 -14.83895412 +0
  H    -7.08966330 +0 -10.33858546 +0 -16.61552695 +0
  H    -3.65065712 +0 -10.01781829 +0 -14.05744523 +0
  H    -5.56378077 +0 -11.34246612 +0 -14.92706582 +0
  H    -4.17018422 +0  -3.51214921 +0 -14.55147080 +0
  C    -3.96985039 +0  -4.92372391 +0 -11.75804733 +0
  C    -4.85110729 +0  -6.02497482 +0 -11.14658957 +0
  C    -7.15968630 +0  -5.64934599 +0 -10.36677755 +0
  C    -4.45649790 +0  -7.38582809 +0 -11.78926213 +0
  C    -5.18060586 +0  -8.55711108 +0 -11.17139369 +0
  C    -6.44216267 +0  -8.94622185 +0 -11.64341609 +0
  C    -7.13282134 +0  -9.99232977 +0 -11.02969722 +0
  C    -6.57285112 +0 -10.66602916 +0  -9.94281592 +0
  C    -5.30920680 +0 -10.29803566 +0  -9.47879467 +0
  C    -4.61941873 +0  -9.25365539 +0 -10.09328559 +0
  C    -8.60973963 +0  -5.52716845 +0 -10.79259339 +0
  C    -3.16679951 +0  -5.11668692 +0  -7.13448763 +0
  C    -4.30197564 +0  -5.95692887 +0  -6.50281303 +0
  C    -5.94286685 +0  -4.27172540 +0  -5.76606308 +0
  C    -4.39479394 +0  -7.35839847 +0  -7.12743852 +0
  C    -5.39435049 +0  -8.25582447 +0  -6.43285101 +0
  C    -5.02411312 +0  -9.00296583 +0  -5.30734265 +0
  C    -5.94366386 +0  -9.83204795 +0  -4.66486347 +0
  C    -7.25182284 +0  -9.92592898 +0  -5.14332131 +0
  C    -7.63028684 +0  -9.18655095 +0  -6.26483937 +0
  C    -6.70850242 +0  -8.35915019 +0  -6.90582951 +0
  C    -7.32447723 +0  -3.68729694 +0  -5.98753076 +0
  N    -6.26105622 +0  -5.74395758 +0 -11.37510408 +0
  N    -2.98220066 +0  -4.46961001 +0 -10.96284338 +0
  N    -2.76106342 +0  -4.08971901 +0  -6.35198911 +0
  N    -5.56567298 +0  -5.23140378 +0  -6.64893915 +0
  O    -4.13958745 +0  -4.53279324 +0 -12.92449491 +0
  O    -6.83636242 +0  -5.64519377 +0  -9.16476697 +0
  O    -2.68377351 +0  -5.36282616 +0  -8.25042214 +0
  O    -5.21174452 +0  -3.90962658 +0  -4.82597914 +0
  H    -7.97525284 +0  -4.02161395 +0  -5.17245893 +0
  H    -2.12093433 +0  -3.40665026 +0  -6.73946090 +0
  H    -7.26604632 +0  -2.59654900 +0  -5.94134680 +0
  H    -2.33648500 +0  -3.78752481 +0 -11.34147726 +0
  H    -9.19994209 +0  -6.24971562 +0 -10.22230640 +0
  H    -8.96942054 +0  -4.52494918 +0 -10.53611448 +0
  H    -7.76189995 +0  -3.99778867 +0  -6.93989607 +0
  H    -6.11130901 +0  -5.39682671 +0  -7.50054750 +0
  H    -4.11049058 +0  -6.03884432 +0  -5.42748060 +0
  H    -4.65715539 +0  -7.26559098 +0  -8.18367006 +0
  H    -3.39571446 +0  -7.80453931 +0  -7.08321582 +0
  H    -7.00216744 +0  -7.79514097 +0  -7.78692243 +0
  H    -4.00366298 +0  -8.93842218 +0  -4.93393521 +0
  H    -8.64479868 +0  -9.25976825 +0  -6.64753610 +0
  H    -5.63853389 +0 -10.40802304 +0  -3.79513276 +0
  H    -7.96885489 +0 -10.57425676 +0  -4.64710169 +0
  H    -3.34778878 +0  -3.83583958 +0  -5.54956986 +0
  H    -8.74669197 +0  -5.70422923 +0 -11.86165656 +0
  H    -6.61523140 +0  -5.86131716 +0 -12.32994516 +0
  H    -4.70738773 +0  -6.06101163 +0 -10.06590145 +0
  H    -4.67842836 +0  -7.32439051 +0 -12.85850459 +0
  H    -3.37276873 +0  -7.50719764 +0 -11.67832036 +0
  H    -6.87836644 +0  -8.42673691 +0 -12.49210096 +0
  H    -3.63573928 +0  -8.96793409 +0  -9.72774363 +0
  H    -8.11102435 +0 -10.28306142 +0 -11.40387044 +0
  H    -4.86763103 +0 -10.81427277 +0  -8.63167544 +0
  H    -7.11579886 +0 -11.47267715 +0  -9.45859391 +0
  H    -2.85491449 +0  -4.78476672 +0  -9.99477355 +0