| .. |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix missing code
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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 missing code
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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 missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetylene_CC3_aug-cc-pVDZ.dat
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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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acetylene_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +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_CCSD_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDR(3)_aug-cc-pVTZ.dat
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Fix filenames in fluo
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2020-02-03 17:47:19 +01:00 |
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acetylene_CCSDT_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +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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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDTQ_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVDZ.dat
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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVTZ.dat
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Fix missing code
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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 missing code
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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 infinity doublon
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2020-02-27 12:11:00 +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_STEOM-CCSD_aug-cc-pVTZ.dat
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Fix filenames in fluo
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2020-02-03 17:47:19 +01:00 |
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acetylene_TBE_CBS.dat
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Fix filenames in fluo
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2020-02-03 17:47:19 +01:00 |
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acetylene_TBE(FC)_aug-cc-pVTZ.dat
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Fix doublon
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2020-02-27 15:14:42 +01:00 |
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diazomethane_ADC(2)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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diazomethane_ADC(3)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CC2_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CC3_6-31+G(d).dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CC3_aug-cc-pVDZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CC3(FC)_aug-cc-pVQZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CC3(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CCSDT_6-31+G(d).dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CCSDT-3_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_exFCI_aug-cc-pVDZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_exFCI_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
diazomethane_TBE_CBS.dat
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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diazomethane_TBE(FC)_aug-cc-pVTZ.dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
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formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
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formaldehyde_CC2_aug-cc-pVTZ.dat
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Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3_6-31+G(d).dat
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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formaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_TBE_CBS.dat
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
ketene_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDT_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDTQ_6-31+G(d).dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVDZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_TBE_CBS.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
