benzene
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6-31g furan
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2021-01-02 15:30:56 +01:00 |
cyclopentadiene
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Update outputs
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2021-01-18 10:31:30 +01:00 |
Data
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clean up data
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2021-01-22 22:24:58 +01:00 |
data_AS
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new tables with errors
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2021-07-20 20:29:50 +02:00 |
furan
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6-31g furan
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2021-01-02 15:30:56 +01:00 |
geometries
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Added geometries
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2021-06-21 14:02:06 +02:00 |
imidazole
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Update outputs
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2021-01-18 10:31:30 +01:00 |
Manuscript
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Typos
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2021-07-21 11:44:35 +02:00 |
mos
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Added optimized MOs
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2021-06-21 14:43:56 +02:00 |
output
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Added outputs in output
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2021-06-21 14:01:29 +02:00 |
pyrazine/cc-pvdz
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Update outputs
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2020-12-24 15:33:57 +01:00 |
pyridazine/cc-pvdz
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Update outputs
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2021-01-18 10:31:30 +01:00 |
pyridine/cc-pvdz
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Update outputs
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2021-01-18 10:31:30 +01:00 |
pyrimidine/cc-pvdz
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Update outputs
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2021-01-18 10:31:30 +01:00 |
pyrrole/cc-pvdz
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Update outputs
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2021-01-18 10:31:30 +01:00 |
tetrazine/cc-pvdz
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Update outputs
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2021-01-18 10:31:30 +01:00 |
thiophene/cc-pvdz
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Update outputs
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2020-12-24 15:33:57 +01:00 |
triazine/cc-pvdz
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Update outputs
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2020-12-24 15:33:57 +01:00 |
Ec.nb
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saving work b4 2nd pfizer jab
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2021-07-21 11:13:24 +02:00 |
README.md
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first commit
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2020-10-26 21:56:59 +01:00 |