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mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-23 21:03:54 +01:00

Add geometrie data for QUEST#2

This commit is contained in:
Mickaël Véril 2020-08-28 14:14:41 +02:00
parent d200c10080
commit f8295b8adb
323 changed files with 323 additions and 323 deletions

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : exFCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : MS-CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : XMS-CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : exFCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : exFCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CASPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDTQP,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDTQP,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : PC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : SC-NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b01205
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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