From daa62495fa9bb4d19e770c67a4eb99ed1a5cc6d7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 15 Feb 2020 17:43:30 +0100 Subject: [PATCH] Add geometry and DOI --- static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetone_exp.dat | 2 +- static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- 47 files changed, 93 insertions(+), 93 deletions(-) diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 3ff389b1..b332c8b7 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 74177c66..657165cc 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat index 216ba93a..a856fd79 100644 --- a/static/data/abs/acetone_exp.dat +++ b/static/data/abs/acetone_exp.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : experimental -# geom : +# 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/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index 62b92e77..bc68d322 100644 --- a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat index 9e97a9cb..e48251be 100644 --- a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat index fdaf7202..9eff854f 100644 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat index c50decf9..1c8d9e49 100644 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat index 49dbf8e4..5c49233f 100644 --- a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat index 9f2b8b0b..ab0a4b4e 100644 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat index d976ffd1..1a1b89a2 100644 --- a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat index 310db507..2f2a1172 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat index 7aabec2f..0fe3e19c 100644 --- a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat index bd11a589..ed822b6a 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat index a8f84aa1..c5cff3a6 100644 --- a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat index 38244d7a..0c11edc1 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat index fb1282b6..bcbbde87 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat index f0f78678..d1c4b2d8 100644 --- a/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat index 08004f3a..271cae1b 100644 --- a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat index ab69ace3..912dbffe 100644 --- a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index a6a4b153..7804bed8 100644 --- a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index d31110be..6fd857f8 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat index b8be6c06..23107c46 100644 --- a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index f5c46b97..159eb27a 100644 --- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 05c87c83..fdb1db10 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat index 3ad21844..7b70d86a 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat index 1bef16f5..09710884 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 59b2a626..574feea1 100644 --- a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index 01218edb..b20e3283 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat index c809d57d..fbc3cd74 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index 9a5760fd..6e4a06a0 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index dcf34e10..02189c13 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat index 9230268e..c32a277e 100644 --- a/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat index 13676746..ca9361c5 100644 --- a/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 500d517b..a0950c69 100644 --- a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index cdaa31d4..78742e3e 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index ccbaf1ea..3ef812b0 100644 --- a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat index c0d71c51..c62f26bf 100644 --- a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 8640d7e1..bf4b2ad2 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index f5f6a4f5..1e7db9e7 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index bc0e86ed..b88e863f 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 2ca52336..3cf8ba2e 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 2e1004fa..4bd8c446 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat index d2cb8b99..796275b1 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index ced59029..b0bb7269 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index e4b4213f..7937e2d6 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 995fd2ac..e8ade9c0 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 507b6c11..61480bac 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ##############