| .. |
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acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC2_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSD_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
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Use ∞ symbol instead of latex
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_STEOM_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_TBE_cbs.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_ADC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC2_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVDZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSD_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_CIS(D-infty)_aug-cc-pVTZ.dat
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Use ∞ symbol instead of latex
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2020-01-29 17:20:34 +01:00 |
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acetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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acetylene_STEOM_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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acetylene_TBE_cbs.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acetylene_TBE(FC)_aug-cc-pVTZ.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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ammonia_ADC(2)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_ADC(3)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC2_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVDZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVDZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_aug-cc-pV5Z.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC(3)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSD_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVDZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT-3_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQ_aug-cc-pVDZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQ_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQP_aug-cc-pVDZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVDZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVQZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exp.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_STEOM_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_TBE_cbs.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_TBE(FC)_aug-cc-pVTZ.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3_aug-cc-pVQZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_exFCI_aug-cc-pVQZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CC2_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CC3_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat
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Use ∞ symbol instead of latex
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_STEOM_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_TBE_cbs.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_ADC(2)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_ADC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC2_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CC(3)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CCSD_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat
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Use ∞ symbol instead of latex
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_CIS(D)_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_STEOM_aug-cc-pVTZ.dat
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_TBE_cbs.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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diazomethane_ADC(2)_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_ADC(3)_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC2_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3_aug-cc-pVDZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3(FC)_aug-cc-pVDZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3(FC)_aug-cc-pVQZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3(FC)_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3(Full)_aug-cc-pVQZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CC(3)_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CCSD_aug-cc-pVTZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CCSDT_aug-cc-pVDZ.dat
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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diazomethane_CCSDT_aug-cc-pVTZ.dat
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Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exFCI_aug-cc-pVDZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exFCI_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exp.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_STEOM_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_TBE_cbs.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_ADC(2)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_ADC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC2_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
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Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSD_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVDZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CIS(D)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVDZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVQZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVTZ.dat
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Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exp.dat
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Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_STEOM_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_ADC(2)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_ADC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC2_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSD_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CCSDTQ_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CIS(D-infty)_aug-cc-pVTZ.dat
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_CIS(D)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_exp.dat
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_STEOM_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exp.dat
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_STEOM_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
formamide_ADC(2)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_ADC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC2_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSD_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CCSDT-3_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CIS(D-infty)_aug-cc-pVTZ.dat
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
formamide_CIS(D)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formamide_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formamide_exp.dat
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
formamide_STEOM_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
formamide_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
formamide_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC2_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_STEOM_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC2_aug-cc-pVTZ.dat
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
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hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat
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hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat
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hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat
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hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
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hydrogen_sulfide_exp.dat
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hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat
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hydrogen_sulfide_TBE_cbs.dat
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hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat
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ketene_ADC(2)_aug-cc-pVTZ.dat
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ketene_ADC(3)_aug-cc-pVTZ.dat
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ketene_CC2_aug-cc-pVTZ.dat
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methanimine_exFCI_aug-cc-pVDZ.dat
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methanimine_STEOM_aug-cc-pVTZ.dat
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methanimine_TBE_cbs.dat
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methanimine_TBE(FC).dat
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nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
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nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
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nitrosomethane_CC2_aug-cc-pVTZ.dat
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nitrosomethane_CC3_aug-cc-pVDZ.dat
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nitrosomethane_CCSD_aug-cc-pVTZ.dat
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nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
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nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
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nitrosomethane_exFCI_aug-cc-pVDZ.dat
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nitrosomethane_exp.dat
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nitrosomethane_STEOM_aug-cc-pVTZ.dat
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nitrosomethane_TBE_cbs.dat
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nitrosomethane_TBE(FC).dat
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streptocyanine_ADC(2)_aug-cc-pVTZ.dat
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streptocyanine_ADC(3)_aug-cc-pVTZ.dat
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streptocyanine_CC2_aug-cc-pVTZ.dat
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streptocyanine_CC3_aug-cc-pVTZ.dat
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streptocyanine_CC(3)_aug-cc-pVTZ.dat
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streptocyanine_CCSD_aug-cc-pVTZ.dat
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streptocyanine_CCSDT_aug-cc-pVTZ.dat
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streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat
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streptocyanine_STEOM_aug-cc-pVTZ.dat
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streptocyanine-c1_TBE_cbs.dat
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streptocyanine-c1_TBE(FC).dat
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thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
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thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
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thioformaldehyde_CC2_aug-cc-pVTZ.dat
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2020-01-29 17:20:34 +01:00 |
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water_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
