mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 05:31:51 +02:00
Add dinitrogen absorbtion
This commit is contained in:
parent
efffa9de61
commit
5c92e5d30b
21
static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat
Normal file
21
static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.33
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.87
|
||||
1 1 A_1 1 1 \Delta_u 10.27
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.9
|
||||
1 1 A_1 1 1 \Pi_u 13.17
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.09
|
||||
1 1 A_1 2 1 \Pi_u 13.42
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.71
|
||||
1 1 A_1 1 3 \Pi_g 8.04
|
||||
1 1 A_1 1 3 \Delta_u 8.87
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.68
|
21
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.34
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.88
|
||||
1 1 A_1 1 1 \Delta_u 10.29
|
||||
1 1 A_1 1 1 \Sigma_g^+ 13.01
|
||||
1 1 A_1 1 1 \Pi_u 13.22
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.12
|
||||
1 1 A_1 2 1 \Pi_u 13.49
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.68
|
||||
1 1 A_1 1 3 \Pi_g 8.04
|
||||
1 1 A_1 1 3 \Delta_u 8.87
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.68
|
21
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
Normal file
21
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDTQP,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.41
|
||||
1 1 A_1 1 1 \Sigma_u^- 10.05
|
||||
1 1 A_1 1 1 \Delta_u 10.43
|
||||
1 1 A_1 1 1 \Sigma_g^+ 13.18
|
||||
1 1 A_1 1 1 \Pi_u 13.13
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.11
|
||||
1 1 A_1 2 1 \Pi_u 13.56
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.7
|
||||
1 1 A_1 1 3 \Pi_g 8.05
|
||||
1 1 A_1 1 3 \Delta_u 8.96
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.75
|
21
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
Normal file
21
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDTQ,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.41
|
||||
1 1 A_1 1 1 \Sigma_u^- 10.06
|
||||
1 1 A_1 1 1 \Delta_u 10.43
|
||||
1 1 A_1 1 1 \Sigma_g^+ 13.18
|
||||
1 1 A_1 1 1 \Pi_u 13.13
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.11
|
||||
1 1 A_1 2 1 \Pi_u 13.56
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.69
|
||||
1 1 A_1 1 3 \Pi_g 8.05
|
||||
1 1 A_1 1 3 \Delta_u 8.96
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.75
|
20
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.32
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.88
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.97
|
||||
1 1 A_1 1 1 \Pi_u 13.09
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.09
|
||||
1 1 A_1 2 1 \Pi_u 13.42
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.7
|
||||
1 1 A_1 1 3 \Pi_g 8.02
|
||||
1 1 A_1 1 3 \Delta_u 8.87
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.66
|
19
static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat
Normal file
19
static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.31
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.88
|
||||
1 1 A_1 1 1 \Delta_u 10.28
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.89
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.09
|
||||
1 1 A_1 2 1 \Pi_u 13.37
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.71
|
||||
1 1 A_1 1 3 \Pi_g 8.04
|
||||
1 1 A_1 1 3 \Delta_u 8.87
|
21
static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.33
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.89
|
||||
1 1 A_1 1 1 \Delta_u 10.3
|
||||
1 1 A_1 1 1 \Sigma_g^+ 13.0
|
||||
1 1 A_1 1 1 \Pi_u 13.14
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.12
|
||||
1 1 A_1 2 1 \Pi_u 13.45
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.69
|
||||
1 1 A_1 1 3 \Pi_g 8.03
|
||||
1 1 A_1 1 3 \Delta_u 8.87
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.68
|
20
static/data/abs/dinitrogen_Exp.$^a$_Litt..dat
Normal file
20
static/data/abs/dinitrogen_Exp.$^a$_Litt..dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.$^a$,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.31
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.92
|
||||
1 1 A_1 1 1 \Delta_u 10.27
|
||||
1 1 A_1 1 1 \Pi_u 12.78
|
||||
1 1 A_1 1 1 \Sigma_u^+ 12.96
|
||||
1 1 A_1 2 1 \Pi_u 13.1
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.75
|
||||
1 1 A_1 1 3 \Pi_g 8.04
|
||||
1 1 A_1 1 3 \Delta_u 8.88
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.67
|
21
static/data/abs/dinitrogen_Exp.$^b$_Litt..dat
Normal file
21
static/data/abs/dinitrogen_Exp.$^b$_Litt..dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.$^b$,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.31
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.92
|
||||
1 1 A_1 1 1 \Delta_u 10.27
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.2
|
||||
1 1 A_1 1 1 \Pi_u 12.9
|
||||
1 1 A_1 1 1 \Sigma_u^+ 12.98
|
||||
1 1 A_1 2 1 \Pi_u 13.24
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.75
|
||||
1 1 A_1 1 3 \Pi_g 8.04
|
||||
1 1 A_1 1 3 \Delta_u 8.88
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.67
|
21
static/data/abs/dinitrogen_Th.$^c$_Litt..dat
Normal file
21
static/data/abs/dinitrogen_Th.$^c$_Litt..dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Th.$^c$,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.27
|
||||
1 1 A_1 1 1 \Sigma_u^- 10.09
|
||||
1 1 A_1 1 1 \Delta_u 10.54
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.2
|
||||
1 1 A_1 1 1 \Pi_u 12.84
|
||||
1 1 A_1 1 1 \Sigma_u^+ 12.82
|
||||
1 1 A_1 2 1 \Pi_u 13.61
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.56
|
||||
1 1 A_1 1 3 \Pi_g 8.05
|
||||
1 1 A_1 1 3 \Delta_u 8.93
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.86
|
21
static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat
Normal file
21
static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.41
|
||||
1 1 A_1 1 1 \Sigma_u^- 10.05
|
||||
1 1 A_1 1 1 \Delta_u 10.43
|
||||
1 1 A_1 1 1 \Sigma_g^+ 13.18
|
||||
1 1 A_1 1 1 \Pi_u 13.12
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.11
|
||||
1 1 A_1 2 1 \Pi_u 13.56
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.7
|
||||
1 1 A_1 1 3 \Pi_g 8.05
|
||||
1 1 A_1 1 3 \Delta_u 8.96
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.75
|
21
static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat
Normal file
21
static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.34
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.92
|
||||
1 1 A_1 1 1 \Delta_u 10.31
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.89
|
||||
1 1 A_1 1 1 \Pi_u 13.1
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.2
|
||||
1 1 A_1 2 1 \Pi_u 13.7
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.74
|
||||
1 1 A_1 1 3 \Pi_g 8.03
|
||||
1 1 A_1 1 3 \Delta_u 8.88
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.66
|
21
static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### ###############
|
||||
# Spin Number Symm Spin Number Symm E_abs
|
||||
1 1 A_1 1 1 \Pi_g 9.34
|
||||
1 1 A_1 1 1 \Sigma_u^- 9.88
|
||||
1 1 A_1 1 1 \Delta_u 10.29
|
||||
1 1 A_1 1 1 \Sigma_g^+ 12.98
|
||||
1 1 A_1 1 1 \Pi_u 13.03
|
||||
1 1 A_1 1 1 \Sigma_u^+ 13.09
|
||||
1 1 A_1 2 1 \Pi_u 13.46
|
||||
1 1 A_1 1 3 \Sigma_u^+ 7.7
|
||||
1 1 A_1 1 3 \Pi_g 8.01
|
||||
1 1 A_1 1 3 \Delta_u 8.87
|
||||
1 1 A_1 1 3 \Sigma_u^- 9.66
|
Loading…
Reference in New Issue
Block a user