#!/usr/bin/python

# Comments and/or additions are welcome (send e-mail to:
# robert.paton@chem.ox.ac.uk

#####################################
#        vib_scale_factors.py       #
#####################################
###  Written by:  Rob Paton #########
###          and Guilian Luchini  ###
###  Last modified:  2019         ###
#####################################

from collections import namedtuple
import numpy as np

import sys
if sys.version_info > (2, ):
    # Py3
    Str_char = "U%d"
else:
    # Py2
    Str_char = "S%d"

'''
Frequency scaling factors, taken from version 4 of The Truhlar group database (https://t1.chem.umn.edu/freqscale/index.html
Alecu, I. M.; Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2010, 6, 2872-2887.

The array is ordered as:
[level/basis set, zpe_fac, zpe_ref, zpe_meth, harm_fac, harm_ref, harm_meth, fund_fac, fund_ref, fund_meth]
where zpe_fac, harm_fac and fund_fac are the scaling factors for ZPEs, harmonic frequencies, and fundamentals, respectively.

The ref and meth elements refer to original references and method of determinantion by the Truhlar group. All information taken from
https://comp.chem.umn.edu/freqscale/190107_Database_of_Freq_Scale_Factors_v4.pdf

Methods
D: The scale factor was directly obtained from the ZPVE15/10 or F38/10 databases given in Ref. 1.
C: The scale factor was obtained by applying a small systematic correction of -0.0025 to preexisting scale factor. The references for the preexisting (uncorrected) scale factors are given in Supporting Information of Ref. 1 and in Version 1 of this database
R: The scale factor was obtained via the Reduced Scale Factor Optimization Model described in Ref. 1. Briefly, this entails using the ZPE6 database for determining ZPE scale factors, and/or using the universal scale factor ratios of aF/ZPE = 0.974 and aH/ZPE = 1.014 to obtain the respective values for the scale factors for fundamental and harmonic frequencies.
'''
scaling_refs = np.array([("none"), ("Alecu, I. M.; Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2010, 6, 2872-2887."),("Y. Zhao and D. G. Truhlar, unpublished (2003), modified by systematic correction of -0.0025 by I. M. Alecu (2010)."), ("I. M. Alecu, unpublished (2011)."), ("J. Zheng, R. J. Rocha, M. Pelegrini, L. F. A. Ferrao, E. F. V. Carvalho, O. Roberto-Neto, F. B. C. Machado, and D. G. Truhlar, J. Chem. Phys. 136, 184310/1-10 (2012)."), ("J. Zheng and D. G. Truhlar, unpublished (2014)."), ("J. Bao and D. G. Truhlar, unpublished (2014)."), ("H. Yu, J. Zheng, and D. G. Truhlar, unpublished (2015)"),("S. Kanchanakungwankul, J. L. Bao, J. Zheng, I. M. Alecu, B. J. Lynch, Y. Zhao, and D. G. Truhlar, unpublished (2018)")])

scaling_data = np.array([('AM1', 0.948, 1, 'R', 0.961, 1, 'R', 0.923, 1, 'R'), ('B1B95/6-31+G(d,p)', 0.971, 1, 'C', 0.985, 1, 'R', 0.946, 1, 'R'), ('B1B95/MG3S', 0.973, 1, 'C', 0.987, 1, 'R', 0.948, 1, 'R'), ('B1LYP/MG3S', 0.978, 1, 'D', 0.994, 1, 'D', 0.955, 1, 'D'), ('B3LYP/6-31G(2df,2p)', 0.981, 1, 'C', 0.995, 1, 'R', 0.955, 1, 'R'), ('B3LYP/6-31G(d)', 0.977, 1, 'R', 0.991, 1, 'R', 0.952, 1, 'R'), ('B3LYP/aug-cc-pVTZ', 0.985, 3, 'R', 0.999, 3, 'R', 0.959, 3, 'R'), ('B3LYP/def2TZVP', 0.985, 3, 'R', 0.999, 3, 'R', 0.959, 3, 'R'), ('B3LYP/ma-TZVP', 0.986, 1, 'R', 1.0, 1, 'R', 0.96, 1, 'R'), ('B3LYP/MG3S', 0.983, 1, 'D', 0.998, 1, 'D', 0.96, 1, 'D'), ('B3P86/6-31G(d)', 0.971, 1, 'R', 0.985, 1, 'R', 0.946, 1, 'R'), ('B3PW91/6-31G(d)', 0.972, 1, 'R', 0.986, 1, 'R', 0.947, 1, 'R'), ('B973/def2TZVP', 0.974, 8, 'D', 0.988, 8, 'R', 0.949, 8, 'R'), ('B973/ma-TZVP', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('B973/MG3S', 0.972, 1, 'D', 0.986, 1, 'D', 0.947, 1, 'D'), ('B98/def2TZVP', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('B98/ma-TZVP', 0.985, 1, 'R', 0.999, 1, 'R', 0.959, 1, 'R'), ('B98/MG3S', 0.982, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('BB1K/6-31+G(d,p)', 0.954, 1, 'C', 0.967, 1, 'R', 0.929, 1, 'R'), ('BB1K/MG3S', 0.957, 1, 'C', 0.97, 1, 'R', 0.932, 1, 'R'), ('BB95/6-31+G(d,p)', 1.011, 1, 'C', 1.025, 1, 'R', 0.985, 1, 'R'), ('BB95/MG3S', 1.012, 1, 'C', 1.026, 1, 'R', 0.986, 1, 'R'), ('BLYP/6-311G(df,p)', 1.013, 1, 'R', 1.027, 1, 'R', 0.987, 1, 'R'), ('BLYP/6-31G(d)', 1.009, 1, 'R', 1.023, 1, 'R', 0.983, 1, 'R'), ('BLYP/MG3S', 1.013, 1, 'D', 1.031, 1, 'D', 0.991, 1, 'D'), ('BMC-CCSD', 0.985, 1, 'D', 1.001, 1, 'D', 0.962, 1, 'D'), ('BMK/ma-TZVP', 0.972, 1, 'R', 0.986, 1, 'R', 0.947, 1, 'R'), ('BMK/MG3S', 0.971, 1, 'D', 0.984, 1, 'D', 0.945, 1, 'D'), ('BP86/6-31G(d)', 1.007, 1, 'R', 1.021, 1, 'R', 0.981, 1, 'R'), ('BP86/ma-TZVP', 1.014, 1, 'R', 1.028, 1, 'R', 0.988, 1, 'R'), ('BPW60/6-311+G(d,p)', 0.934, 2, 'C', 0.91, 2, 'R', 0.947, 2, 'R'), ('BPW63/MG3S', 0.923, 2, 'C', 0.899, 2, 'R', 0.936, 2, 'R'), ('CAM-B3LYP/ma-TZVP', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('CCSD(T)/jul-cc-pVTZ', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('CCSD(T)/aug-cc-pVTZ', 0.987, 1, 'R', 1.001, 1, 'R', 0.961, 1, 'R'), ('CCSD(T)-F12/jul-cc-pVTZ', 0.981, 1, 'R', 0.995, 1, 'R', 0.955, 1, 'R'), ('CCSD(T)-F12a/cc-pVDZ-F12', 0.983, 11, 'R', 0.997, 11, 'R', 0.957, 11, 'R'), ('CCSD(T)-F12a/cc-pVTZ-F12', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/DZF', 0.983, 13, 'R', 0.997, 13, 'R', 0.957, 13, 'R'), ('CCSD/jul-cc-pVTZ', 0.973, 1, 'R', 0.987, 1, 'R', 0.948, 1, 'R'), ('CCSD-F12/jul-cc-pVTZ', 0.971, 1, 'R', 0.985, 1, 'R', 0.946, 1, 'R'), ('G96LYP80/6-311+G(d,p)', 0.911, 2, 'C', 0.887, 2, 'R', 0.924, 2, 'R'), ('G96LYP82/MG3S', 0.907, 2, 'C', 0.883, 2, 'R', 0.92, 2, 'R'), ('GAM/def2TZVP', 0.98, 7, 'D', 0.994, 7, 'D', 0.955, 7, 'D'), ('GAM/ma-TZVP', 0.981, 7, 'D', 0.995, 7, 'D', 0.956, 7, 'D'), ('HF/3-21G', 0.919, 1, 'R', 0.932, 1, 'R', 0.895, 1, 'R'), ('HF/6-31+G(d)', 0.911, 1, 'R', 0.924, 1, 'R', 0.887, 1, 'R'), ('HF/6-31+G(d,p)', 0.915, 1, 'C', 0.928, 1, 'R', 0.891, 1, 'R'), ('HF/6-311G(d,p)', 0.92, 1, 'R', 0.933, 1, 'R', 0.896, 1, 'R'), ('HF/6-311G(df,p)', 0.92, 1, 'R', 0.933, 1, 'R', 0.896, 1, 'R'), ('HF/6-31G(d)', 0.909, 1, 'R', 0.922, 1, 'R', 0.885, 1, 'R'), ('HF/6-31G(d,p)', 0.913, 1, 'R', 0.926, 1, 'R', 0.889, 1, 'R'), ('HF/MG3S', 0.919, 1, 'D', 0.932, 1, 'D', 0.895, 1, 'D'), ('HFLYP/MG3S', 0.899, 1, 'D', 0.912, 1, 'D', 0.876, 1, 'D'), ('HSEh1PBE/ma-TZVP', 0.979, 1, 'R', 0.993, 1, 'R', 0.954, 1, 'R'), ('M05/aug-cc-pVTZ', 0.978, 1, 'R', 0.992, 1, 'R', 0.953, 1, 'R'), ('M05/def2TZVP', 0.978, 3, 'R', 0.991, 3, 'R', 0.952, 3, 'R'), ('M05/ma-TZVP', 0.979, 1, 'R', 0.993, 1, 'R', 0.954, 1, 'R'), ('M05/maug-cc-pVTZ', 0.978, 1, 'R', 0.992, 1, 'R', 0.953, 1, 'R'), ('M05/MG3S', 0.977, 1, 'D', 0.989, 1, 'D', 0.951, 1, 'D'), ('M052X/6-31+G(d,p)', 0.961, 1, 'D', 0.974, 1, 'D', 0.936, 1, 'D'), ('M052X/aug-cc-pVTZ', 0.964, 1, 'R', 0.977, 1, 'R', 0.939, 1, 'R'), ('M052X/def2TZVPP', 0.962, 1, 'D', 0.976, 1, 'D', 0.938, 1, 'D'), ('M052X/ma-TZVP', 0.965, 1, 'R', 0.979, 1, 'R', 0.94, 1, 'R'), ('M052X/maug-cc-pVTZ', 0.964, 1, 'R', 0.977, 1, 'R', 0.939, 1, 'R'), ('M052X/MG3S', 0.962, 1, 'D', 0.975, 1, 'D', 0.937, 1, 'D'), ('M06/6-31+G(d,p)', 0.98, 1, 'D', 0.989, 1, 'D', 0.95, 1, 'D'), ('M06/aug-cc-pVTZ', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('M06/def2TZVP', 0.982, 3, 'R', 0.996, 3, 'R', 0.956, 3, 'R'), ('M06/def2TZVPP', 0.979, 1, 'D', 0.992, 1, 'D', 0.953, 1, 'D'), ('M06/ma-TZVP', 0.982, 1, 'R', 0.996, 1, 'R', 0.956, 1, 'R'), ('M06/maug-cc-pVTZ', 0.982, 1, 'R', 0.996, 1, 'R', 0.956, 1, 'R'), ('M06/MG3S', 0.981, 1, 'D', 0.994, 1, 'D', 0.955, 1, 'D'), ('M062X/6-31+G(d,p)', 0.967, 1, 'D', 0.979, 1, 'D', 0.94, 1, 'D'), ('M062X/6-311+G(d,p)', 0.97, 5, 'D', 0.983, 5, 'R', 0.944, 5, 'R'), ('M062X/6-311++G(d,p)', 0.97, 5, 'D', 0.983, 5, 'R', 0.944, 5, 'R'), ('M062X/aug-cc-pVDZ', 0.979, 14, 'D', 0.993, 14, 'R', 0.954, 14, 'R'), ('M062X/aug-cc-pVTZ', 0.971, 1, 'D', 0.985, 1, 'D', 0.946, 1, 'D'), ('M062X/def2TZVP', 0.971, 7, 'D', 0.984, 7, 'D', 0.946, 7, 'D'), ('M062X/def2QZVP', 0.97, 7, 'D', 0.983, 7, 'D', 0.945, 7, 'D'), ('M062X/def2TZVPP', 0.97, 1, 'D', 0.983, 1, 'D', 0.945, 1, 'D'), ('M062X/jul-cc-pVDZ', 0.977, 14, 'D', 0.991, 14, 'R', 0.952, 14, 'R'), ('M062X/jul-cc-pVTZ', 0.971, 14, 'D', 0.985, 14, 'R', 0.946, 14, 'R'), ('M062X/jun-cc-pVDZ', 0.976, 14, 'D', 0.99, 14, 'R', 0.951, 14, 'R'), ('M062X/jun-cc-pVTZ', 0.971, 14, 'D', 0.985, 14, 'R', 0.946, 14, 'R'), ('M062X/ma-TZVP', 0.972, 1, 'R', 0.986, 1, 'R', 0.947, 1, 'R'), ('M062X/maug-cc-pV(T+d)Z', 0.971, 1, 'D', 0.984, 1, 'D', 0.945, 1, 'D'), ('M062X/MG3S', 0.97, 1, 'D', 0.982, 1, 'D', 0.944, 1, 'D'), ('M06HF/6-31+G(d,p)', 0.954, 1, 'D', 0.969, 1, 'D', 0.931, 1, 'D'), ('M06HF/aug-cc-pVTZ', 0.961, 1, 'R', 0.974, 1, 'R', 0.936, 1, 'R'), ('M06HF/def2TZVPP', 0.958, 1, 'D', 0.97, 1, 'D', 0.932, 1, 'D'), ('M06HF/ma-TZVP', 0.957, 1, 'R', 0.97, 1, 'R', 0.932, 1, 'R'), ('M06HF/maug-cc-pVTZ', 0.959, 1, 'R', 0.972, 1, 'R', 0.934, 1, 'R'), ('M06HF/MG3S', 0.955, 1, 'D', 0.967, 1, 'D', 0.93, 1, 'D'), ('M06L/6-31G(d,p)', 0.977, 15, 'D', 0.991, 15, 'R', 0.952, 15, 'R'), ('M06L/6-31+G(d,p)', 0.978, 1, 'D', 0.992, 1, 'D', 0.953, 1, 'D'), ('M06L/aug-cc-pVTZ', 0.98, 1, 'R', 0.994, 1, 'R', 0.955, 1, 'R'), ('M06L/aug-cc-pV(T+d)Z', 0.98, 9, 'R', 0.994, 9, 'R', 0.955, 9, 'R'), ('M06L/aug-cc-pVTZ-pp', 0.98, 9, 'R', 0.994, 9, 'R', 0.955, 9, 'R'), ('M06L(DKH2)/aug-cc-pwcVTZ-DK', 0.985, 1, 'D', 0.999, 1, 'R', 0.959, 1, 'R'), ('M06L/def2TZVP', 0.976, 3, 'R', 0.99, 3, 'R', 0.951, 3, 'R'), ('M06L/def2TZVPP', 0.976, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('M06L/ma-TZVP', 0.977, 1, 'R', 0.991, 1, 'R', 0.952, 1, 'R'), ('M06L/maug-cc-pVTZ', 0.977, 1, 'R', 0.991, 1, 'R', 0.952, 1, 'R'), ('M06L/MG3S', 0.978, 1, 'D', 0.996, 1, 'D', 0.958, 1, 'D'), ('M08HX/6-31+G(d,p)', 0.972, 1, 'D', 0.983, 1, 'D', 0.944, 1, 'D'), ('M08HX/aug-cc-pVTZ', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('M08HX/cc-pVTZ+', 0.974, 1, 'D', 0.985, 1, 'D', 0.946, 1, 'D'), ('M08HX/def2TZVPP', 0.973, 1, 'D', 0.984, 1, 'D', 0.945, 1, 'D'), ('M08HX/jun-cc-pVTZ', 0.974, 6, 'D', 0.986, 6, 'D', 0.947, 6, 'D'), ('M08HX/ma-TZVP', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('M08HX/maug-cc-pVTZ', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('M08HX/MG3S', 0.973, 1, 'D', 0.984, 1, 'D', 0.946, 1, 'D'), ('M08SO/6-31+G(d,p)', 0.979, 1, 'D', 0.989, 1, 'D', 0.951, 1, 'D'), ('M08SO/aug-cc-pVTZ', 0.985, 1, 'R', 0.999, 1, 'R', 0.959, 1, 'R'), ('M08SO/cc-pVTZ+', 0.982, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('M08SO/def2TZVPP', 0.98, 1, 'D', 0.993, 1, 'D', 0.954, 1, 'D'), ('M08SO/ma-TZVP', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('M08SO/maug-cc-pVTZ', 0.983, 1, 'R', 0.997, 1, 'R', 0.957, 1, 'R'), ('M08SO/MG3', 0.984, 4, 'D', 0.998, 4, 'R', 0.959, 4, 'R'), ('M08SO/MG3S', 0.983, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('M08SO/MG3SXP', 0.984, 1, 'D', 0.996, 1, 'D', 0.957, 1, 'D'), ('M11L/maug-cc-pVTZ', 0.988, 16, 'D', 1.002, 16, 'R', 0.962, 16, 'R'), ('MN11-L/MG3S', 0.985, 16, 'D', 0.999, 16, 'R', 0.959, 16, 'R'), ('MN12L/jul-cc-pVDZ', 0.974, 14, 'R', 0.988, 14, 'R', 0.95, 14, 'R'), ('MN12L/MG3S', 0.968, 6, 'D', 0.981, 6, 'D', 0.943, 6, 'D'), ('MN12SX/6-311++G(d,p)', 0.976, 6, 'D', 0.986, 6, 'D', 0.947, 6, 'D'), ('MN12SX/jul-cc-pVDZ', 0.979, 14, 'R', 0.993, 14, 'R', 0.954, 14, 'R'), ('MN15L/MG3S', 0.977, 1, 'D', 0.991, 1, 'R', 0.952, 1, 'R'), ('MN15L/maug-cc-pVTZ', 0.979, 1, 'D', 0.993, 1, 'R', 0.954, 1, 'R'), ('MC3BB', 0.965, 1, 'C', 0.979, 1, 'R', 0.94, 1, 'R'), ('MC3MPW', 0.964, 1, 'C', 0.977, 1, 'R', 0.939, 1, 'R'), ('MC-QCISD/3', 0.992, 1, 'C', 1.006, 1, 'R', 0.966, 1, 'R'), ('MOHLYP/ma-TZVP', 1.027, 1, 'R', 1.041, 1, 'R', 1.0, 1, 'R'), ('MOHLYP/MG3S', 1.022, 1, 'R', 1.036, 1, 'R', 0.995, 1, 'R'), ('MP2(FC)/6-31+G(d,p)', 0.968, 1, 'C', 0.982, 1, 'R', 0.943, 1, 'R'), ('MP2(FC)/6-311G(d,p)', 0.97, 1, 'R', 0.984, 1, 'R', 0.945, 1, 'R'), ('MP2(FC)/6-31G(d)', 0.964, 1, 'R', 0.977, 1, 'R', 0.939, 1, 'R'), ('MP2(FC)/6-31G(d,p)', 0.958, 1, 'R', 0.971, 1, 'R', 0.933, 1, 'R'), ('MP2(FC)/cc-pVDZ', 0.977, 1, 'C', 0.991, 1, 'R', 0.952, 1, 'R'), ('MP2(FC)/cc-pVTZ', 0.975, 1, 'D', 0.992, 1, 'D', 0.953, 1, 'D'), ('MP2(FULL)/6-31G(d)', 0.963, 1, 'R', 0.976, 1, 'R', 0.938, 1, 'R'), ('MP4(SDQ)/jul-cc-pVTZ', 0.973, 1, 'R', 0.987, 1, 'R', 0.948, 1, 'R'), ('MPW1B95/6-31+G(d,p)', 0.97, 1, 'C', 0.984, 1, 'R', 0.945, 1, 'R'), ('MPW1B95/MG3', 0.97, 1, 'C', 0.984, 1, 'R', 0.945, 1, 'R'), ('MPW1B95/MG3S', 0.972, 1, 'C', 0.986, 1, 'R', 0.947, 1, 'R'), ('MPW1K/6-31+G(d,p)', 0.949, 1, 'C', 0.962, 1, 'R', 0.924, 1, 'R'), ('MPW1K/aug-cc-PDTZ', 0.959, 14, 'R', 0.972, 14, 'R', 0.934, 14, 'R'), ('MPW1K/aug-cc-PVTZ', 0.955, 14, 'R', 0.968, 14, 'R', 0.93, 14, 'R'), ('MPW1K/jul-cc-pVDZ', 0.957, 14, 'R', 0.97, 14, 'R', 0.932, 14, 'R'), ('MPW1K/jul-cc-pVTZ', 0.954, 14, 'R', 0.967, 14, 'R', 0.929, 14, 'R'), ('MPW1K/jun-cc-pVDZ', 0.955, 14, 'R', 0.968, 14, 'R', 0.93, 14, 'R'), ('MPW1K/jun-cc-pVTZ', 0.954, 14, 'R', 0.967, 14, 'R', 0.929, 14, 'R'), ('MPW1K/ma-TZVP', 0.956, 1, 'R', 0.969, 1, 'R', 0.931, 1, 'R'), ('MPW1K/MG3', 0.953, 1, 'C', 0.966, 1, 'R', 0.928, 1, 'R'), ('MPW1K/MG3S', 0.956, 1, 'C', 0.969, 1, 'R', 0.931, 1, 'R'), ('MPW1K/MIDI!', 0.953, 1, 'R', 0.966, 1, 'R', 0.928, 1, 'R'), ('MPW1K/MIDIY', 0.947, 1, 'R', 0.96, 1, 'R', 0.922, 1, 'R'), ('MPW3LYP/6-31+G(d,p)', 0.98, 1, 'C', 0.994, 1, 'R', 0.955, 1, 'R'), ('MPW3LYP/6-311+G(2d,p)', 0.986, 1, 'R', 1.0, 1, 'R', 0.96, 1, 'R'), ('MPW3LYP/6-31G(d)', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('MPW3LYP/ma-TZVP', 0.986, 1, 'R', 1.0, 1, 'R', 0.96, 1, 'R'), ('MPW3LYP/MG3S', 0.982, 1, 'C', 0.996, 1, 'R', 0.956, 1, 'R'), ('MPW74/6-311+G(d,p)', 0.912, 2, 'C', 0.888, 2, 'R', 0.925, 2, 'R'), ('MPW76/MG3S', 0.909, 2, 'C', 0.885, 2, 'R', 0.922, 2, 'R'), ('MPWB1K/6-31+G(d,p)', 0.951, 1, 'C', 0.964, 1, 'R', 0.926, 1, 'R'), ('MPWB1K/MG3S', 0.954, 1, 'C', 0.967, 1, 'R', 0.929, 1, 'R'), ('MPWLYP1M/ma-TZVP', 1.009, 1, 'R', 1.023, 1, 'R', 0.983, 1, 'R'), ('MW3.2//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('OreLYP/ma-TZVP', 1.01, 7, 'D', 1.024, 7, 'D', 0.984, 7, 'D'), ('OreLYP/def2TZVP', 1.008, 7, 'D', 1.023, 7, 'D', 0.982, 7, 'D'), ('PBE/def2TZVP', 1.011, 3, 'R', 1.026, 3, 'R', 0.985, 3, 'R'), ('PBE/MG3S', 1.01, 1, 'D', 1.025, 1, 'D', 0.985, 1, 'D'), ('PBE/ma-TZVP', 1.014, 1, 'D', 1.028, 1, 'D', 0.987, 1, 'D'), ('PBE0/MG3S', 0.975, 1, 'D', 0.989, 1, 'D', 0.95, 1, 'D'), ('PBE1KCIS/MG3', 0.981, 1, 'C', 0.995, 1, 'R', 0.955, 1, 'R'), ('PBE1KCIS/MG3S', 0.981, 1, 'C', 0.995, 1, 'R', 0.955, 1, 'R'), ('PM3', 0.94, 1, 'R', 0.953, 1, 'R', 0.916, 1, 'R'), ('PM6', 1.078, 1, 'R', 1.093, 1, 'R', 1.05, 1, 'R'), ('PW6B95/def2TZVP', 0.974, 8, 'R', 0.988, 8, 'R', 0.949, 8, 'R'), ('PWB6K/cc-pVDZ', 0.953, 12, 'D', 0.966, 12, 'R', 0.928, 12, 'R'), ('QCISD/cc-pVTZ', 0.975, 11, 'R', 0.989, 11, 'R', 0.95, 11, 'R'), ('QCISD/MG3S', 0.978, 10, 'R', 0.992, 10, 'R', 0.953, 10, 'R'), ('QCISD(FC)/6-31G(d)', 0.973, 1, 'R', 0.987, 1, 'R', 0.948, 1, 'R'), ('QCISD(T)/aug-cc-pVQZ', 0.989, 10, 'R', 1.003, 10, 'R', 0.963, 10, 'R'), ('revTPSS/def2TZVP', 0.998, 7, 'D', 1.012, 7, 'D', 0.972, 7, 'D'), ('revTPSS/ma-TZVP', 0.999, 7, 'D', 1.013, 7, 'D', 0.973, 7, 'D'), ('SOGGA/ma-TZVP', 1.017, 1, 'R', 1.031, 1, 'R', 0.991, 1, 'R'), ('THCTHhyb/ma-TZVP', 0.989, 1, 'R', 1.003, 1, 'R', 0.963, 1, 'R'), ('TPSS1KCIS/def2TZVP', 0.982, 1, 'R', 0.996, 1, 'R', 0.956, 1, 'R'), ('TPSS1KCIS/ma-TZVP', 0.983, 1, 'R', 0.997, 1, 'R', 0.957, 1, 'R'), ('TPSSh/MG3S', 0.984, 1, 'D', 1.002, 1, 'D', 0.963, 1, 'D'), ('VSXC/MG3S', 0.986, 1, 'D', 1.001, 1, 'D', 0.962, 1, 'D'), ('wB97/def2TZVP', 0.969, 1, 'R', 0.983, 1, 'R', 0.944, 1, 'R'), ('wB97/ma-TZVP', 0.97, 1, 'R', 0.984, 1, 'R', 0.945, 1, 'R'), ('wB97X/def2TZVP', 0.97, 1, 'R', 0.984, 1, 'R', 0.945, 1, 'R'), ('wB97X/ma-TZVP', 0.971, 1, 'R', 0.985, 1, 'R', 0.946, 1, 'R'), ('wB97XD/def2TZVP', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('wB97XD/ma-TZVP', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('wB97XD/maug-cc-pVTZ', 0.974, 1, 'R', 0.988, 1, 'R', 0.949, 1, 'R'), ('W3X//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('W3XL//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('W3XL//QCISD/STZ', 0.973, 13, 'R', 0.987, 13, 'R', 0.948, 13, 'R'), ('X1B95/6-31+G(d,p)', 0.968, 1, 'C', 0.982, 1, 'R', 0.943, 1, 'R'), ('X1B95/MG3S', 0.971, 1, 'C', 0.985, 1, 'R', 0.946, 1, 'R'), ('XB1K/6-31+G(d,p)', 0.952, 1, 'C', 0.965, 1, 'R', 0.927, 1, 'R'), ('XB1K/MG3S', 0.955, 1, 'C', 0.968, 1, 'R', 0.93, 1, 'R')], dtype=[('level', Str_char%40),('zpe_fac', 'f4'), ('zpe_ref', 'i4'), ('zpe_meth', Str_char%1), ('harm_fac', 'f4'), ('harm_ref', 'i4'), ('harm_meth', Str_char%1), ('fund_fac', 'f4'), ('fund_ref', 'i4'), ('fund_meth', Str_char%1)])

ScalingData = namedtuple("ScalingData", ['level_basis', 'zpe_fac', 'zpe_ref', 'zpe_meth', 'harm_fac', 'harm_ref', 'harm_meth', 'fund_fac', 'fund_ref', 'fund_meth'])

scaling_data_dict, scaling_data_dict_mod = {}, {}
for row in scaling_data:
    level_basis, zpe_fac, zpe_ref, zpe_meth, harm_fac, harm_ref, harm_meth, fund_fac, fund_ref, fund_meth = row
    data = ScalingData(*row)
    scaling_data_dict[level_basis.upper()] = scaling_data_dict_mod[level_basis.replace("-", "").upper()] = data