PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 13:13:55 +01:00
Code Releases Activity

Add benzene

Browse Source
This commit is contained in:
Mickaël Véril 2020-02-05 17:47:03 +01:00
parent 00ee3f188b
commit 857221f092
13 changed files with 220 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
static/data/abs/benzene_CC3_6-31+G(d).dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

18
static/data/abs/benzene_CC3_aug-cc-pVDZ.dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

18
static/data/abs/benzene_CC3_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false

18
static/data/abs/benzene_CCSDT_6-31+G(d).dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

18
static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

15
static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,15 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false

13
static/data/abs/benzene_Exp.$^e$_Litt..dat Normal file
View File

@ -0,0 +1,13 @@
# Molecule : Benzene
# Comment :
# code :
# method : Exp.$^e$,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 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false

15
static/data/abs/benzene_Exp.$^f$_Litt..dat Normal file
View File

@ -0,0 +1,15 @@
# Molecule : Benzene
# Comment :
# code :
# method : Exp.$^f$,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 B_{2u} (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 6.95 _ _ false

18
static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false

18
static/data/abs/benzene_Th.$^a$_Litt..dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# Comment :
# code :
# method : Th.$^a$,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 B_{2u} (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.38 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.86 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 6.91 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.49 _ _ false

18
static/data/abs/benzene_Th.$^b$_Litt..dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# Comment :
# code :
# method : Th.$^b$,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 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.51 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.97 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.88 _ _ false

18
static/data/abs/benzene_Th.$^c$_Litt..dat Normal file
View File

@ -0,0 +1,18 @@
# Molecule : Benzene
# Comment :
# code :
# method : Th.$^c$,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 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.42 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.12 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.54 _ _ false

15
static/data/abs/benzene_Th.$^d$_Litt..dat Normal file
View File

@ -0,0 +1,15 @@
# Molecule : Benzene
# Comment :
# code :
# method : Th.$^d$,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 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.67 _ _ false