Usage: publ-report [-c CutOff] [-t TEMP] [-u unit] [-h] [--version] [OutputFiles]
-c CutOff Cutoff value: any frequency below that will be replaced by the cutoff value for calculation of entropy (in cm.-1)
-t TEMP Temperature (in K) at which the thermodynamic analysis needs to be performed.
-u --unit Unit of energy to be used (default kcal/mol)
kJ kJ/mol
eV eV
cm-1 cm-1
au Hartree
OutputFiles Files for which a publication report needs to be made.
--version Version of myupdate
-h Help function (this message)
Example:
System frq_bp86d3_vanadocene_0_2
==================
Coordinates (Angs)
==================
21
frq_bp86d3_vanadocene_0_2.1255916.out -3010.7120
V -0.000000 -0.000000 -0.000000
C 1.214732 -0.000000 1.886316
C 0.375372 1.155279 1.886316
C -0.982740 0.714003 1.886316
C -0.982740 -0.714003 1.886316
C 0.375372 -1.155279 1.886316
H 2.302858 -0.000000 1.895185
H 0.711622 2.190148 1.895185
H -1.863048 1.353588 1.895185
H -1.863048 -1.353588 1.895185
H 0.711622 -2.190148 1.895185
C -0.982740 0.714003 -1.886316
C 0.375372 1.155279 -1.886316
C 1.214732 -0.000000 -1.886316
C 0.375372 -1.155279 -1.886316
C -0.982740 -0.714003 -1.886316
H -1.863048 1.353588 -1.895185
H 0.711622 2.190148 -1.895185
H 2.302858 -0.000000 -1.895185
H 0.711622 -2.190148 -1.895185
H -1.863048 -1.353588 -1.895185
Frequencies (cm-1)
100.00 100.00 100.00 261.53 322.24 322.24 404.78 404.78 446.38 584.61
584.61 589.14 589.14 751.33 751.33 758.24 771.15 771.15 773.43 806.00
806.00 812.02 812.02 838.73 838.73 845.49 845.49 981.85 981.85 987.92
987.92 1037.80 1037.80 1038.84 1038.84 1094.35 1095.86 1222.82 1223.18 1334.58
1334.58 1341.91 1341.91 1394.19 1394.19 1396.41 1396.41 3134.16 3134.16 3134.35
3134.35 3151.16 3151.16 3151.27 3151.27 3162.48 3162.98
Note: any frequencies below 100.0 cm-1 have been upscaled to 100.0 cm-1,
(including spurious imaginary ones, but excluding the TS imaginary frequency),
also for the calculation of thermodynamic properties.
(Averkiev, Truhlar, Catal. Sci. Technol. 2011, 1, 1526)
NB.
Obviously, any TS imaginary frequency is not used for thermodynamic properties.
Target: MIN Temperature: 298.15 Cut-off vibrations: 100.00
Unit of energy: kcal/mol
Reading 1 outputfiles
ADF(1) ADF(1)
--------------------------------
(ZPVE) 101.673 102.008
(Utrn) 0.889 0.889
(Urot) 0.889 0.889
(Uvib) 4.111 4.051
(0->T) 6.481 6.422
(dH) 108.154 108.430
(Strn) 41.487 41.487
(Srot) 25.066 25.066
(Svib) 23.230 22.914
(dS) 89.783 89.467
(-TdStrn) -12.369 -12.369
(-TdSrot) -7.473 -7.473
(-TdSvib) -6.926 -6.832
(-TdS) -26.769 -26.674
(dGibbs) 81.385 81.756
================================
Corresponding output files
1 : frq_bp86d3_vanadocene_0_2.1255916.out
System opt_bp86d3_vanadocene_0_2
==================
Coordinates (Angs)
==================
21
opt_bp86d3_vanadocene_0_2.1251661.out -3010.7629
V 0.000000 0.000000 0.000000
C 0.982738 0.714001 1.886316
C -0.375373 1.155278 1.886316
C -1.214731 0.000000 1.886316
C -0.375373 -1.155278 1.886316
C 0.982738 -0.714001 1.886316
H 1.863050 1.353585 1.895184
H -0.711622 2.190147 1.895184
H -2.302857 0.000000 1.895184
H -0.711622 -2.190147 1.895184
H 1.863050 -1.353585 1.895184
C -1.214731 0.000000 -1.886316
C -0.375373 1.155278 -1.886316
C 0.982738 0.714001 -1.886316
C 0.982738 -0.714001 -1.886316
C -0.375373 -1.155278 -1.886316
H -2.302857 0.000000 -1.895184
H -0.711622 2.190147 -1.895184
H 1.863050 1.353585 -1.895184
H 1.863050 -1.353585 -1.895184
H -0.711622 -2.190147 -1.895184
Reading 1 outputfiles
Unit of energy used: kcal/mol
Pauli Elstat OrbInt Disp. Solv. TOTAL Erel Symm.
------------------------------------------------------------------------------------------------------------------------
11931.960 -2649.060 -12313.049 -14.462 0.000 -3010.762 0.000 D(5H) 3.771 ADF(1)
Corresponding output files
1 : opt_bp86d3_vanadocene_0_2.1251661.out
