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mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 05:43:46 +01:00

Add geometry for new files

This commit is contained in:
Mickaël Véril 2020-01-10 16:16:39 +01:00
parent b50c16e001
commit f051f48b42
180 changed files with 180 additions and 180 deletions

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ # method : CC3,d-aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ # method : CC3,t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),t-aug-cc-pVQZ # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ # method : CC3,t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),t-aug-cc-pVQZ # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ # method : CC3,t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),t-aug-cc-pVQZ # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : expermental # method : expermental
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ # method : CC3,d-aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ # method : CC3,t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pV5Z # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),t-aug-cc-pVQZ # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ # method : CC3,aug-cc-pVDZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ # method : CC3,d-aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ # method : CC3,t-aug-cc-pVQZ
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3(Full),aug-cc-pV5Z # method : CC3(Full),aug-cc-pV5Z
# geom : # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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