PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 05:03:53 +01:00
Code Releases Activity

Fix carbon monxide data

Browse Source
This commit is contained in:
Mickaël Véril 2020-02-27 13:11:58 +01:00
parent 12bbe7df75
commit 2f3fd46f46
34 changed files with 21 additions and 282 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false

2
static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false

2
static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false

2
static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
View File

@ -17,4 +17,4 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false

2
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -17,4 +17,4 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false

2
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -17,4 +17,4 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
View File

@ -17,4 +17,4 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
View File

@ -17,4 +17,4 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
View File

@ -17,4 +17,4 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false

2
static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false

2
static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false

2
static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false

2
static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false

2
static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false

2
static/data/abs/carbon_monoxide_TBE_CBS.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false

2
static/data/abs/carbon_monoxide_exp.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false

21
static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false

21
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false

21
static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CC2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false

21
static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false

16
static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -1,16 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false

16
static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -1,16 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false

20
static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -1,20 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false

20
static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
View File

@ -1,20 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false

21
static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false

21
static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false

21
static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false

21
static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false

21
static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false