LCPQ/quack
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quack/mol
History
Pierre-Francois Loos 5df03b58ac bug fix in qsUGW
2020-11-03 21:47:57 +01:00
..
acetaldehyde.xyz
xyz files
2020-10-12 14:30:00 +02:00
acetone.xyz
xyz files
2020-10-12 14:30:00 +02:00
acetylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
acrolein.xyz
xyz files
2020-10-12 14:30:00 +02:00
allyl.xyz
xyz files
2020-10-12 14:30:00 +02:00
ammonia.xyz
xyz files
2020-10-12 14:30:00 +02:00
Ar.xyz
xyz files
2020-10-12 14:30:00 +02:00
aza-naphthalene.xyz
xyz files
2020-10-12 14:30:00 +02:00
B.xyz
xyz files
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Be.xyz
xyz files
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bef.xyz
xyz files
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beh.xyz
xyz files
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benzene.xyz
xyz files
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benzoquinone.xyz
xyz files
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beryllium.xyz
xyz files
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bh2.xyz
xyz files
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butadiene.xyz
xyz files
2020-10-12 14:30:00 +02:00
C.xyz
xyz files
2020-10-12 14:30:00 +02:00
carbon_dimer.xyz
clean up basis sets
2020-10-26 14:52:11 +01:00
carbon_monoxide.xyz
xyz files
2020-10-12 14:30:00 +02:00
carbon_trimer.xyz
xyz files
2020-10-12 14:30:00 +02:00
carbonylfluoride.xyz
xyz files
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ccl2.xyz
xyz files
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cclf.xyz
xyz files
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cf2.xyz
xyz files
2020-10-12 14:30:00 +02:00
ch3.xyz
xyz files
2020-10-12 14:30:00 +02:00
ch.xyz
working on qsUGW
2020-10-21 12:09:18 +02:00
cn.xyz
xyz files
2020-10-12 14:30:00 +02:00
cno.xyz
xyz files
2020-10-12 14:30:00 +02:00
co+.xyz
xyz files
2020-10-12 14:30:00 +02:00
con.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyanoacetylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyanoformaldehyde.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyanogen.xyz
xyz files
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cyclopentadiene.xyz
xyz files
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cyclopentadienethione.xyz
xyz files
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cyclopentadienone.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopropene.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopropenethione.xyz
xyz files
2020-10-12 14:30:00 +02:00
cyclopropenone.xyz
xyz files
2020-10-12 14:30:00 +02:00
diacetylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
diazirine.xyz
xyz files
2020-10-12 14:30:00 +02:00
diazomethane.xyz
xyz files
2020-10-12 14:30:00 +02:00
difluorodiazirine.xyz
xyz files
2020-10-12 14:30:00 +02:00
dinitrogen.xyz
xyz files
2020-10-12 14:30:00 +02:00
ethylene.xyz
xyz files
2020-10-12 14:30:00 +02:00
f2bo.xyz
xyz files
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f2bs.xyz
xyz files
2020-10-12 14:30:00 +02:00
F.xyz
xyz files
2020-10-12 14:30:00 +02:00
formaldehyde.xyz
xyz files
2020-10-12 14:30:00 +02:00
formamide.xyz
xyz files
2020-10-12 14:30:00 +02:00
formylfluoride.xyz
xyz files
2020-10-12 14:30:00 +02:00
furan.xyz
bug fix in qsUGW
2020-11-03 21:47:57 +01:00
glyoxal.xyz
xyz files
2020-10-12 14:30:00 +02:00
h2.xyz
mix guess for UHF
2020-10-27 17:23:48 +01:00
h2bo.xyz
xyz files
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h2po.xyz
xyz files
2020-10-12 14:30:00 +02:00
h2ps.xyz
xyz files
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H.xyz
xyz files
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hccl.xyz
xyz files
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hcf.xyz
xyz files
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hco.xyz
xyz files
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hcp.xyz
xyz files
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He.xyz
xyz files
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hexatriene.xyz
xyz files
2020-10-12 14:30:00 +02:00
hoc.xyz
xyz files
2020-10-12 14:30:00 +02:00
hpo.xyz
xyz files
2020-10-12 14:30:00 +02:00
hps.xyz
xyz files
2020-10-12 14:30:00 +02:00
hsif.xyz
xyz files
2020-10-12 14:30:00 +02:00
hydrogen_chloride.xyz
xyz files
2020-10-12 14:30:00 +02:00
hydrogen_sulfide.xyz
xyz files
2020-10-12 14:30:00 +02:00
imidazole.xyz
xyz files
2020-10-12 14:30:00 +02:00
isobutene.xyz
xyz files
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ketene.xyz
xyz files
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Li.xyz
xyz files
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maleimide.xyz
xyz files
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methanimine.xyz
xyz files
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methylenecyclopropene.xyz
xyz files
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N.xyz
xyz files
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naphthalene.xyz
xyz files
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nco.xyz
xyz files
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Ne.xyz
xyz files
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nh2.xyz
xyz files
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nitromethyl.xyz
xyz files
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nitrosomethane.xyz
xyz files
2020-10-12 14:30:00 +02:00
nitroxyl.xyz
clean up basis sets
2020-10-26 14:52:11 +01:00
no.xyz
xyz files
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O.xyz
xyz files
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oh.xyz
xyz files
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ph2.xyz
xyz files
2020-10-12 14:30:00 +02:00
propynal.xyz
xyz files
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pyrazine.xyz
xyz files
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pyridazine.xyz
xyz files
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pyridine.xyz
xyz files
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pyrimidine.xyz
xyz files
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pyrrole.xyz
xyz files
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sicl2.xyz
xyz files
2020-10-12 14:30:00 +02:00
silylidene.xyz
xyz files
2020-10-12 14:30:00 +02:00
streptocyanine-c1.xyz
xyz files
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streptocyanine-c3.xyz
xyz files
2020-10-12 14:30:00 +02:00
streptocyanine-c5.xyz
xyz files
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tetrazine.xyz
xyz files
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thioacetone.xyz
xyz files
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thioacrolein.xyz
xyz files
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thioformaldehyde.xyz
xyz files
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thiophene.xyz
xyz files
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thiopropynal.xyz
xyz files
2020-10-12 14:30:00 +02:00
triazine.xyz
xyz files
2020-10-12 14:30:00 +02:00
vinyl.xyz
xyz files
2020-10-12 14:30:00 +02:00
water.xyz
xyz files
2020-10-12 14:30:00 +02:00
Xe.xyz
xyz files
2020-10-12 14:30:00 +02:00