PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-24 13:23:40 +01:00
Code Releases Activity

Fix empty files

Browse Source
This commit is contained in:
Mickaël Véril 2020-03-07 13:12:54 +01:00
parent 8cd5a984c4
commit 477be17a5a
6 changed files with 146 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

29
static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
View File

@ -0,0 +1,29 @@
# Molecule : Tetrazine
# Comment :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false

27
static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
View File

@ -0,0 +1,27 @@
# Molecule : Tetrazine
# Comment :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false

27
static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -0,0 +1,27 @@
# Molecule : Tetrazine
# Comment :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false

17
static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -0,0 +1,17 @@
# Molecule : Tetrazine
# Comment :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.53 _ _ false

29
static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -0,0 +1,29 @@
# Molecule : Tetrazine
# Comment :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false

17
static/data/abs/tetrazine_exp.dat
View File

@ -0,0 +1,17 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.9b01216
# 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 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false