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BeH2
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new molecules
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2023-11-11 23:03:11 +01:00 |
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CC3_AVTZ
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add geometries
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2024-09-02 11:35:39 +02:00 |
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2T.xyz
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2T geometry
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2022-11-29 14:50:23 +01:00 |
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acetaldehyde.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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acetone.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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acetylene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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acrolein.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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allyl.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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ammonia.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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Ar.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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aza-naphthalene.xyz
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fix bug
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2021-10-26 11:42:50 +02:00 |
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B2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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B2H6.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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B.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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Be.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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bef.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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beh.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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benzene.xyz
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qsGF2
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2021-03-05 22:34:48 +01:00 |
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benzoquinone.xyz
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fix bug
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2021-10-26 11:42:50 +02:00 |
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BeO.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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beryllium.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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BF.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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bh2.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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BH3.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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BN.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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butadiene.xyz
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UG0F2
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2021-03-08 17:00:05 +01:00 |
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C2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C2H2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C2H3Cl.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C2H3F.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C2H4.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C2H4O.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C2H6O.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C3H6.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C3H8.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C4.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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C.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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carbon_dimer.xyz
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clean up basis sets
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2020-10-26 14:52:11 +01:00 |
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carbon_monoxide.xyz
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safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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carbon_trimer.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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carbonylfluoride.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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ccl2.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cclf.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cf2.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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ch3.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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CH2O2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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CH2O.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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CH4.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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ch.xyz
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working on qsUGW
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2020-10-21 12:09:18 +02:00 |
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cn.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cno.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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CO2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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CO.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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co+.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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con.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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Cr2.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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CS.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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cyanoacetylene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyanoformaldehyde.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyanogen.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyclopentadiene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyclopentadienethione.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyclopentadienone.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyclopropene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyclopropenethione.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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cyclopropenone.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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diacetylene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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diazirine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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diazomethane.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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difluorodiazirine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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dinitrogen.xyz
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fix print in CCSD
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2021-11-06 14:36:54 +01:00 |
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ethylene.xyz
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qsGW
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2021-06-25 10:19:42 +02:00 |
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f2bo.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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f2bs.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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F2.xyz
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ccRG0W0
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2024-09-17 14:31:48 +02:00 |
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F.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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formaldehyde.xyz
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correct a few bugs in ppBSE
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2022-08-17 16:53:59 +02:00 |
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formamide.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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formylfluoride.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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furan.xyz
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bug fix in qsUGW
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2020-11-03 21:47:57 +01:00 |
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glyoxal.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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h2bo.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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h2po.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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h2ps.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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h3_triangle.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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h6_triangle.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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h10_pyramid.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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h10_triangle.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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H2.xyz
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remove ccGW for now
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2024-10-11 15:34:35 +02:00 |
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H2O.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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H2S.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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H4.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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H.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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hccl.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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hcf.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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HCl.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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HCN.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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hco.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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hcp.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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He.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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hexatriene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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HF.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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HN3.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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hoc.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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HOOH.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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hpo.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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hps.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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hsif.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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hydrogen_chloride.xyz
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safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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hydrogen_sulfide.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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imidazole.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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isobutene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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ketene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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KH.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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Kr.xyz
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new molecules
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2023-11-11 23:03:11 +01:00 |
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Li2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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Li.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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LiCl.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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LiF.xyz
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karlsruhe XBS version
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2024-09-10 14:35:45 +02:00 |
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LiH.xyz
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debugging AC@BSE
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2024-09-09 20:49:35 +02:00 |
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maleimide.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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methanimine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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methylenecyclopropene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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MgF2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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MgO.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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N2.xyz
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implement 1RDM and 2RDM for pCCD
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2024-08-16 19:05:11 +02:00 |
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N.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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Na2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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NaCl.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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naphthalene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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nco.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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Ne.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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nh2.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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NH3.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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nitromethyl.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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nitrosomethane.xyz
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working on ppBSE@GT
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2022-09-09 21:48:50 +02:00 |
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nitroxyl.xyz
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clean up basis sets
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2020-10-26 14:52:11 +01:00 |
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no.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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O3.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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O.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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OCS.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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oh.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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P2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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ph2.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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PH3.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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phenol.xyz
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working on ACFDT for T-matrix
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2021-11-10 22:41:40 +01:00 |
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PN.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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propynal.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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pyrazine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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pyridazine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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pyridine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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pyrimidine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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pyrrole.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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SH2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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sicl2.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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SiH4.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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silylidene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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SO2.xyz
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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streptocyanine-c1.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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streptocyanine-c3.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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streptocyanine-c5.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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tetrazine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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thioacetone.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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thioacrolein.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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thioformaldehyde.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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thiophene.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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thiopropynal.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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triazine.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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vinyl.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
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water.xyz
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update before antoine mess
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2021-05-19 14:50:25 +02:00 |
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Xe.xyz
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xyz files
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2020-10-12 14:30:00 +02:00 |
