# GMTKN55, subset BUT14DIOL
# Geometries, charges and spins extraced from GMTKN archive
"B1": B1.xyz
"B10": B10.xyz
"B11": B11.xyz
"B12": B12.xyz
"B13": B13.xyz
"B14": B14.xyz
"B15": B15.xyz
"B16": B16.xyz
"B17": B17.xyz
"B18": B18.xyz
"B19": B19.xyz
"B2": B2.xyz
"B20": B20.xyz
"B21": B21.xyz
"B22": B22.xyz
"B23": B23.xyz
"B24": B24.xyz
"B25": B25.xyz
"B26": B26.xyz
"B27": B27.xyz
"B28": B28.xyz
"B29": B29.xyz
"B3": B3.xyz
"B30": B30.xyz
"B31": B31.xyz
"B32": B32.xyz
"B33": B33.xyz
"B34": B34.xyz
"B35": B35.xyz
"B36": B36.xyz
"B37": B37.xyz
"B38": B38.xyz
"B39": B39.xyz
"B4": B4.xyz
"B40": B40.xyz
"B41": B41.xyz
"B42": B42.xyz
"B43": B43.xyz
"B44": B44.xyz
"B45": B45.xyz
"B46": B46.xyz
"B47": B47.xyz
"B48": B48.xyz
"B49": B49.xyz
"B5": B5.xyz
"B50": B50.xyz
"B51": B51.xyz
"B52": B52.xyz
"B53": B53.xyz
"B54": B54.xyz
"B55": B55.xyz
"B56": B56.xyz
"B57": B57.xyz
"B58": B58.xyz
"B59": B59.xyz
"B6": B6.xyz
"B60": B60.xyz
"B61": B61.xyz
"B62": B62.xyz
"B63": B63.xyz
"B64": B64.xyz
"B65": B65.xyz
"B7": B7.xyz
"B8": B8.xyz
"B9": B9.xyz