diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 52b9d2f1..3d95e4fb 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index dd9b868b..4bdd4154 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat index e025e99b..39a58811 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat index 63849426..6aa3f301 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat index eab80770..2f8acfaf 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat index 60c07fc5..cdb38b0a 100644 --- a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat index 254d5e95..e44b9877 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat index 6092967e..8db94b67 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 7c9c64f5..4f8dcbea 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 3b533014..12a6cf73 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat index 1d423096..e2451764 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat index 43f0ecc5..53e05c53 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat index 864c7c4e..721b76d9 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat index a53e70e9..8f27d48a 100644 --- a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat index 5b7d7e42..0b93b280 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat index 916d0a53..3287c5e0 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat index 54ca874d..882d7478 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat index ab8f0eb2..e696b4da 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat index 2800e892..001e8c85 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat index 45003794..63d0e26a 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat index 912c8ba5..933ccc87 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat index b5653dc6..8647c6bc 100644 --- a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat index faadca71..5e8c16c2 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat index 98fdd37d..441cd6cd 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat index bac87231..a578fa23 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat index d98c72fd..e4c2629f 100644 --- a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat index cddba8fa..5fe9a1dd 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat index b4961472..64767aeb 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat index 96a30239..a0903030 100644 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat index e53959bc..50685fe8 100644 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat index 49cc3a44..80c24d98 100644 --- a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat index 727dd522..2b1ba541 100644 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index ebe3642d..99312dda 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index f4caf067..aad0de0d 100644 --- a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index 0be2b47f..4f8cf1fb 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index d9de61c1..7ee26dd5 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 93909efa..ad8cf8a4 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 1db0b77b..04b0d1c0 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 627a38a4..7d2531df 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat index 7214a7d0..06a3aa31 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index 58d265e3..d87ba1ab 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index fa483c88..6a1cefcc 100644 --- a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat index 2a9cbd1c..d2d0748b 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat index 41fa5d30..be877af9 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat index 2323de8e..cf1b1551 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat index ddaab88e..e0793d58 100644 --- a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat index 072f1604..3e982061 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat index a76732be..e47fd750 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index 7d3d9798..c838a968 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index a002391a..a40c4ef6 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat index 35cd65bc..4a225fb4 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat index a8ec3e16..ef89c01c 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat index b949716d..812a89e5 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat index aea749df..88029e65 100644 --- a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat index 1b8faebd..806af92a 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat index 95d58bab..8f2d0811 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat index cf5baec9..84f2ae8a 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat index 784e7545..58a89c7c 100644 --- a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat index be03c769..8563af0d 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat index ecc73f5f..dd5bf1bc 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 1d8a21da..f68e461b 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index d0645475..e2dee182 100644 --- a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat index 6c81c4a4..c3992361 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat index 5c271acf..048999ff 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 2e3b54c5..e356c4b4 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index f3fc40f5..a70a545b 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat index a4711304..9440ab98 100644 --- a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat index b54ce155..a52a6cfd 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat index 766985e1..22a698df 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat index 10601ca5..e22488d9 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat index 983dd58f..808181a0 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat index 1f57988a..85e94919 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat index a5d78457..cbbb34bb 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat index 334a314a..8f2db656 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat index 0ad38458..e6dc22aa 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat index 6cf4ad5c..94682805 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index e34a01f8..dc2c817e 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index b48844db..2437b213 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat index b424beab..e357e907 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index 622e0105..fbd3c564 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat index 779617c2..5e888878 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat index 1943298e..9b5db25a 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat index 053f22f0..e782a4df 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat index 1f5d1024..e0d4e52c 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat index 309b2bee..6c6ce832 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat index 96042a48..9d9e592b 100644 --- a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat index 1ac1d5cd..0876f75d 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat index 27fc650d..70755a50 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat index 7836f2b3..e9aaa7ad 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat index d69075e8..ca85d4f2 100644 --- a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat index 79da3567..c8604459 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat index 66cd1855..1a2a27c4 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat index ff54c6b4..c2f9806a 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat index 4e88ef29..fc3e27cf 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat index d844e03b..ca4a1129 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat index f39576d0..ffeca481 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat index 0cd95a4a..f25553b2 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat index e84f6330..0058bd00 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat index 8e90a7aa..9eafaad8 100644 --- a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat index 5f65578c..e81741a7 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat index 95023801..fd1c151e 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat index 7f16fa8d..107e57d4 100644 --- a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat index 482da5a2..82d4ebdc 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat index 9deae58a..23028e80 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat index 61f7824b..a35d61d1 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat index 99bdd846..51f65cba 100644 --- a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat index f31c2662..a4ce7ed9 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat index d2171a0d..09a1dee6 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 2c9e402c..2e5aa42c 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index bb395a45..05534382 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat index 5342595b..c7c8d15e 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat index c883092d..cb7dfc17 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat index 36e5d7a7..0660243d 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat index dc286269..664202ba 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat index a889d861..6b19e45e 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat index 2806e544..c8b9e633 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index 1b058c97..ef0ff70c 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index cd39309a..463685da 100644 --- a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat index d41beb8d..52a751d9 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat index 489074a2..0a8e20de 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 5088cbc4..c4d2d3e2 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index bcc84326..1d0681a9 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat index 7ad41d6e..c1830984 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat index 23ebef1f..49d4f374 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat index bf26c359..1c7fbe70 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat index a51495a0..81981128 100644 --- a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat index 2982a149..062ef8a9 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat index 8f75b3f7..88e77291 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 17ed9277..2ba76bff 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat index e617c748..99f55497 100644 --- a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat index 92461137..4122e795 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat index d5727c4d..c2e89d63 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat index 0fa96eec..26b63e52 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat index a7967dca..12d66d1c 100644 --- a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat index 11f6b488..c59d1cb0 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat index 8502719a..18de1933 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat index 3228336a..b09b1fb4 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat index ca9c3913..2d94a553 100644 --- a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat index 3669742d..392e586c 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat index 9165bfe8..4b0b9f1b 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat index 1c48d3d9..24930874 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat index 476ec169..d7e11117 100644 --- a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat index 669ac521..995eb4c0 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat index 51f49d87..a13a0826 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat index aaad0730..13b5bf6d 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat index f3909ee9..9eb328c1 100644 --- a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat index d9f39987..52273345 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat index 25f76490..7c5949ed 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat index 29776d6b..c13634f1 100644 --- a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat index 7044d8a2..5e6ff5bc 100644 --- a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat index 04ef0b02..fbeb36c7 100644 --- a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat index 0b9e82b1..930ec1de 100644 --- a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat index a4888060..827160e3 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat index a59e9f47..64a976ca 100644 --- a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat index 512c4bdd..ffc24fd7 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat index 2c4c6823..214e0b50 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat index c5d30ffb..2d5f29f0 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat index 8eefff84..3f859f4f 100644 --- a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat index 8e55b8da..a84d7688 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat index 3781c98c..bdad3547 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 546200e1..20eabf89 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 1ee6b1e6..1feb6893 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 17f3982b..9d1d11d7 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat index cba40f87..a9926380 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat index d699da39..eff2cdfe 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat index 4235c2d2..933ede19 100644 --- a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat index a23dc116..05a7b7d7 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat index 350df117..b15dd0fa 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat index 982ef4f9..b623aef2 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat index ff5b460f..41c912e6 100644 --- a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat index 1cc5f25a..d9b1be5c 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat index 62cd4ab2..bc1034e1 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat index 26360acd..b6b235c8 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat index a4739258..e8c35eea 100644 --- a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat index 1c5ce2bd..5bd5e780 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat index 794648c2..8c14b6f1 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat index dcd01033..fec7f5cf 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat index a67ac981..58393126 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat index 34fb0927..d780871f 100644 --- a/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat index cb88d427..8c5eb433 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 25cd2711..65959123 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 4770e36d..79ced31a 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat index 84fcb62b..721901c0 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat index 1a1bea7f..b4ab2f32 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 16f63c58..ce0a73b0 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index cf58554b..c6350c9b 100644 --- a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index 06e50e89..b901cb54 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index f1232b8e..0dff679d 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index 16948f34..b18b44fd 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 571eb97c..35c10311 100644 --- a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat index 8745250f..48657f70 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat index bf57d46f..276c5901 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index f42115e5..f1cfc967 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 9a0b5164..6812dfdf 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat index 9a1b3f6a..6d9e1e96 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat index 08d4b2e0..00c42ae2 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index ea667cb2..45b570c0 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index d8c95df5..5a3dcd1f 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat index 4040e5fa..2c38a885 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index 57e6c141..dc28d0a7 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 675b0c86..8cd1f3c0 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 9eede9b7..9b5e3a79 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat index 55b5e076..b76db18a 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat index fa2e125f..3db7384b 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 283b40c3..84b4e1f0 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index fea159f5..2cf573aa 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat index 402ddd6e..77038e37 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat index b849b3a0..378475d4 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 907e0f5c..496c4a4c 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 15f1625b..2d8e48fc 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 91f26ff5..5f1a8883 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat index 172488f2..5231aa5d 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe