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Baker test suite, from:
Jon Baker
"Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates"
J. Comput. Chem. 14:9 (1993) 1085-1100
doi:10.1002/jcc.540140910
01: water
02: ammonia
03: ethane
04: acetylene
05: allene
06: hydroxysulphane
07: benzene
08: methylamine
09: ethanol
10: acetone
11: disilyl ether
12: 1,3,5-trisilacyclohexane
13: benzaldehyde
14: 1,3-difluorobenzene
15: 1,3,5-trifluorobenzene
16: neopentane
17: furan
18: naphthalene
19: 1,5-difluoronaphthalene
20: 2-hydroxybicyclopentane
21: ACHTAR10
22: ACANIL01
23: benzidine
24: pterin
25: difuropyrazine
26: mesityl oxide
27: histidine
28: 2,3-dimethylpentane
29: caffeine
30: menthone
Additional cases, not included in the standard test suite
31: ACTHCP
32: histamine H+
33: hydrazobenzene
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