PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 05:43:46 +01:00
Code Releases Activity

Add thiophene

Browse Source
This commit is contained in:
Mickaël Véril 2020-02-05 17:27:31 +01:00
parent 2270f28a7f
commit 00ee3f188b
14 changed files with 272 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
static/data/abs/thiophene_CC3_6-31+G(d).dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false

22
static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false

22
static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false

21
static/data/abs/thiophene_CCSDT_6-31+G(d).dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Thiophene
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false

21
static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Thiophene
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.00 _ _ false

17
static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,17 @@
# Molecule : Thiophene
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false

13
static/data/abs/thiophene_Exp.$^p$_Litt..dat Normal file
View File

@ -0,0 +1,13 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Exp.$^p$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.99 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false

14
static/data/abs/thiophene_Exp.$^q$_Litt..dat Normal file
View File

@ -0,0 +1,14 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Exp.$^q$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.62 _ _ false

14
static/data/abs/thiophene_Exp.$^r$_Litt..dat Normal file
View File

@ -0,0 +1,14 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Exp.$^r$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false

22
static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : NEVPT2,aug-cc-pVTZ
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.14 _ _ false

22
static/data/abs/thiophene_Th.$^l$_Litt..dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^l$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.93 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.35 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.23 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.88 _ _ false

22
static/data/abs/thiophene_Th.$^m$_Litt..dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^m$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.87 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.12 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.41 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.32 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false

18
static/data/abs/thiophene_Th.$^n$_Litt..dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^n$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.05 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.28 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.81 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.71 _ _ false

22
static/data/abs/thiophene_Th.$^o$_Litt..dat Normal file
View File

@ -0,0 +1,22 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^o$,Litt.
# geom :
# DOI :
# 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 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.23 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.97 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.74 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.83 _ _ false