From 070e9a7a7dc1e181c653ba10638879aab3a6ee62 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 7 Aug 2020 11:49:05 +0200 Subject: [PATCH] Fix missing QUEST#3 DOI --- static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat | 8 ++++---- 3 files changed, 10 insertions(+), 10 deletions(-) diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat index 357f9813..8b0cc3ac 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat @@ -1,9 +1,9 @@ # Molecule : Cyclopropenone # Comment : -# code : +# code : CFOUR # method : CC3,aug-cc-pVDZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat index e1344f84..96c6ce07 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat @@ -1,9 +1,9 @@ # Molecule : Cyclopropenone # Comment : -# code : +# code : CFOUR # method : CCSDT,aug-cc-pVDZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat index f6e29269..09fcc88a 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -1,9 +1,9 @@ # Molecule : Cyclopropenone # Comment : -# code : -# method : CCSDT,aug-cc-pVTZ -# geom : -# DOI : +# code : CFOUR +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ##############