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