diff --git a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c47fa078 --- /dev/null +++ b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 3.44 _ _ false + 1 1 A_1 1 2 A_1 _ 4.95 _ _ false diff --git a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..71f13600 --- /dev/null +++ b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 3.48 _ _ false + 1 1 A_1 1 2 A_1 _ 5.01 _ _ false diff --git a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3fff66e2 --- /dev/null +++ b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 3.39 _ _ false + 1 1 A_1 1 2 A_1 _ 4.99 _ _ false diff --git a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6d549ec --- /dev/null +++ b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 3.48 _ _ false + 1 1 A_1 1 2 A_1 _ 4.97 _ _ false diff --git a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4adba89f --- /dev/null +++ b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Allyl +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 3.70 _ _ false + 1 1 A_1 1 2 A_1 _ 5.12 _ _ false diff --git a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3b22b18 --- /dev/null +++ b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 4.15 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0acbf537 --- /dev/null +++ b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 4.18 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.31 _ _ false diff --git a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dba0d12f --- /dev/null +++ b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 4.14 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27ea5e2f --- /dev/null +++ b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 4.15 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e95bc099 --- /dev/null +++ b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeF} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 4.18 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.31 _ _ false diff --git a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1679ee0a --- /dev/null +++ b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 2.50 _ _ false + 1 1 A_1 2 2 \Pi _ 6.46 _ _ false diff --git a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..248686fc --- /dev/null +++ b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 2.51 _ _ false + 1 1 A_1 2 2 \Pi _ 6.47 _ _ false diff --git a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..93b5a075 --- /dev/null +++ b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 2.49 _ _ false + 1 1 A_1 2 2 \Pi _ 6.46 _ _ false diff --git a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f448332b --- /dev/null +++ b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 2.50 _ _ false + 1 1 A_1 2 2 \Pi _ 6.46 _ _ false diff --git a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be2882d8 --- /dev/null +++ b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{BeH} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 2.51 _ _ false + 1 1 A_1 2 2 \Pi _ 6.47 _ _ false diff --git a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f46aa910 --- /dev/null +++ b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed8a1703 --- /dev/null +++ b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3bd8b7e7 --- /dev/null +++ b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 1.18 _ _ false diff --git a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..796ea2a8 --- /dev/null +++ b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 1.19 _ _ false diff --git a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b101943c --- /dev/null +++ b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{BH2} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..995c888f --- /dev/null +++ b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.22 _ _ false + 1 1 A_1 1 3 A_2 _ 6.91 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48482d32 --- /dev/null +++ b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.27 _ _ false + 1 1 A_1 1 3 A_2 _ 6.96 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b197aaaf --- /dev/null +++ b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.32 _ _ false + 1 1 A_1 1 3 A_2 _ 7.01 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b3ff276 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.47 _ _ false + 1 1 A_1 1 3 A_2 _ 7.14 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..95c27a42 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.33 _ _ false + 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..cafb10fb --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.31 _ _ false + 1 1 A_1 1 3 A_2 _ 7.04 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9360d48f --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.34 _ _ false + 1 1 A_1 1 3 A_2 _ 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..decf14f5 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.31 _ _ false + 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..016481f1 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.31 _ _ false + 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..f70bb56d --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.28 _ _ false + 1 1 A_1 1 3 A_2 _ 7.00 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fe08cdd2 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.29 _ _ false + 1 1 A_1 1 3 A_2 _ 7.01 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat new file mode 100644 index 00000000..8d071c45 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.33 _ _ false + 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..00a1c07e --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.34 _ _ false + 1 1 A_1 1 3 A_2 _ 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a584c4c --- /dev/null +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.31 _ _ false + 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4efd78de --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6947967f --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..dde7b93d --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.30 _ _ false + 1 1 A_1 1 3 A_2 _ 7.00 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6fc4e0c4 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.31 _ _ false + 1 1 A_1 1 3 A_2 _ 7.02 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91c91c26 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.28 _ _ false + 1 1 A_1 1 3 A_2 _ 7.00 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff5276d1 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.36 _ _ false + 1 1 A_1 1 3 A_2 _ 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83882bba --- /dev/null +++ b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.38 _ _ false + 1 1 A_1 1 3 A_2 _ 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..abeeed85 --- /dev/null +++ b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.39 _ _ false + 1 1 A_1 1 3 A_2 _ 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..743a99aa --- /dev/null +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.30 _ _ false + 1 1 A_1 1 3 A_2 _ 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33b01789 --- /dev/null +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.32 _ _ false + 1 1 A_1 1 3 A_2 _ 7.04 _ _ false diff --git a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..272ebd2a --- /dev/null +++ b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.47 _ _ false + 1 1 A_1 1 3 A_2 _ 7.21 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d58b7086 --- /dev/null +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.04 _ _ false + 1 1 A_1 1 3 A_2 _ 6.81 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1737f0a7 --- /dev/null +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.27 _ _ false + 1 1 A_1 1 3 A_2 _ 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f805d975 --- /dev/null +++ b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.48 _ _ false + 1 1 A_1 1 3 A_2 _ 7.24 _ _ false diff --git a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b6f4819 --- /dev/null +++ b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 7.07 _ _ false + 1 1 A_1 1 3 A_2 _ 6.82 _ _ false diff --git a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..60b15961 --- /dev/null +++ b/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.31 91.1 _ false + 1 1 A_1 1 3 A_2 _ 7.06 97.8 _ false diff --git a/static/data/abs/carbonylfluoride_TBE_CBS.dat b/static/data/abs/carbonylfluoride_TBE_CBS.dat new file mode 100644 index 00000000..f9239eb6 --- /dev/null +++ b/static/data/abs/carbonylfluoride_TBE_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 7.31 _ _ false + 1 1 A_1 1 3 A_2 _ 7.07 _ _ false diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d080187f --- /dev/null +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.46 _ _ false + 1 1 A_1 1 1 A_2 _ 4.12 _ _ false + 1 1 A_1 1 3 B_1 _ 0.98 _ _ false + 1 1 A_1 1 3 A_2 _ 4.05 _ _ false diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2ba3a56 --- /dev/null +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.44 _ _ false + 1 1 A_1 1 1 A_2 _ 4.44 _ _ false + 1 1 A_1 1 3 B_1 _ 0.95 _ _ false + 1 1 A_1 1 3 A_2 _ 4.34 _ _ false diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b0eeabd --- /dev/null +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.41 _ _ false + 1 1 A_1 1 1 A_2 _ 4.76 _ _ false + 1 1 A_1 1 3 B_1 _ 0.91 _ _ false + 1 1 A_1 1 3 A_2 _ 4.62 _ _ false diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..976ac84d --- /dev/null +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.58 _ _ false + 1 1 A_1 1 1 A_2 _ 4.27 _ _ false + 1 1 A_1 1 3 B_1 _ 1.15 _ _ false + 1 1 A_1 1 3 A_2 _ 4.20 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..2f878e08 --- /dev/null +++ b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.71 _ _ false + 1 1 A_1 1 1 A_2 _ 4.46 _ _ false + 1 1 A_1 1 3 B_1 _ 1.10 _ _ false + 1 1 A_1 1 3 A_2 _ 4.41 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..7afbb33e --- /dev/null +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.59 _ _ false + 1 1 A_1 1 1 A_2 _ 4.36 _ _ false + 1 1 A_1 1 3 B_1 _ 1.21 _ _ false + 1 1 A_1 1 3 A_2 _ 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fa69ca06 --- /dev/null +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.69 _ _ false + 1 1 A_1 1 1 A_2 _ 4.40 _ _ false + 1 1 A_1 1 3 B_1 _ 1.20 _ _ false + 1 1 A_1 1 3 A_2 _ 4.34 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4860cd27 --- /dev/null +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.60 _ _ false + 1 1 A_1 1 1 A_2 _ 4.37 _ _ false + 1 1 A_1 1 3 B_1 _ 1.21 _ _ false + 1 1 A_1 1 3 A_2 _ 4.30 _ _ false diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f2303949 --- /dev/null +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.61 _ _ false + 1 1 A_1 1 1 A_2 _ 4.35 _ _ false + 1 1 A_1 1 3 B_1 _ 1.20 _ _ false + 1 1 A_1 1 3 A_2 _ 4.28 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..668c5fa7 --- /dev/null +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.57 _ _ false + 1 1 A_1 1 1 A_2 _ 4.33 _ _ false + 1 1 A_1 1 3 B_1 _ 1.19 _ _ false + 1 1 A_1 1 3 A_2 _ 4.26 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..390027ef --- /dev/null +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.57 _ _ false + 1 1 A_1 1 1 A_2 _ 4.34 _ _ false + 1 1 A_1 1 3 B_1 _ 1.19 _ _ false + 1 1 A_1 1 3 A_2 _ 4.28 _ _ false diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..31857b15 --- /dev/null +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.59 _ _ false + 1 1 A_1 1 1 A_2 _ 4.36 _ _ false + 1 1 A_1 1 3 B_1 _ 1.21 _ _ false + 1 1 A_1 1 3 A_2 _ 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat new file mode 100644 index 00000000..45024075 --- /dev/null +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.71 _ _ false + 1 1 A_1 1 1 A_2 _ 4.46 _ _ false + 1 1 A_1 1 3 B_1 _ 1.10 _ _ false + 1 1 A_1 1 3 A_2 _ 4.41 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b899d42f --- /dev/null +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.69 _ _ false + 1 1 A_1 1 1 A_2 _ 4.40 _ _ false + 1 1 A_1 1 3 B_1 _ 1.20 _ _ false + 1 1 A_1 1 3 A_2 _ 4.34 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6879205d --- /dev/null +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.61 _ 0.002 false + 1 1 A_1 1 1 A_2 _ 4.35 _ _ false + 1 1 A_1 1 3 B_1 _ 1.20 _ _ false + 1 1 A_1 1 3 A_2 _ 4.28 _ _ false diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3bb9972e --- /dev/null +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.59 _ _ false + 1 1 A_1 1 1 A_2 _ 4.37 _ _ false diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62a862ff --- /dev/null +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.61 _ _ false + 1 1 A_1 1 1 A_2 _ 4.41 _ _ false diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..5c281ee5 --- /dev/null +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.70 _ _ false + 1 1 A_1 1 1 A_2 _ 4.47 _ _ false + 1 1 A_1 1 3 B_1 _ 1.11 _ _ false + 1 1 A_1 1 3 A_2 _ 4.42 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..9a564ac8 --- /dev/null +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.70 _ _ false + 1 1 A_1 1 1 A_2 _ 4.44 _ _ false + 1 1 A_1 1 3 B_1 _ 1.09 _ _ false + 1 1 A_1 1 3 A_2 _ 4.38 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..077cf92f --- /dev/null +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.69 _ _ false + 1 1 A_1 1 1 A_2 _ 4.39 _ _ false + 1 1 A_1 1 3 B_1 _ 1.19 _ _ false + 1 1 A_1 1 3 A_2 _ 4.31 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0dad2848 --- /dev/null +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.60 _ _ false + 1 1 A_1 1 1 A_2 _ 4.33 _ _ false + 1 1 A_1 1 3 B_1 _ 1.19 _ _ false + 1 1 A_1 1 3 A_2 _ 4.26 _ _ false diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ea5827a --- /dev/null +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.61 _ _ false + 1 1 A_1 1 1 A_2 _ 4.57 _ _ false + 1 1 A_1 1 3 B_1 _ 1.11 _ _ false + 1 1 A_1 1 3 A_2 _ 4.45 _ _ false diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6aebb497 --- /dev/null +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.59 _ _ false + 1 1 A_1 1 1 A_2 _ 4.20 _ _ false + 1 1 A_1 1 3 B_1 _ 1.09 _ _ false + 1 1 A_1 1 3 A_2 _ 4.24 _ _ false diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d7701ec --- /dev/null +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.36 _ _ false + 1 1 A_1 1 1 A_2 _ 4.27 _ _ false + 1 1 A_1 1 3 B_1 _ 0.84 _ _ false + 1 1 A_1 1 3 A_2 _ 4.17 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b6b0b583 --- /dev/null +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.68 _ _ false + 1 1 A_1 1 1 A_2 _ 4.46 _ _ false + 1 1 A_1 1 3 B_1 _ 1.22 _ _ false + 1 1 A_1 1 3 A_2 _ 4.36 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1652504c --- /dev/null +++ b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 1.22 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..85dfe3c8 --- /dev/null +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.64 _ _ false + 1 1 A_1 1 1 A_2 _ 4.50 _ _ false + 1 1 A_1 1 3 B_1 _ 1.23 _ _ false + 1 1 A_1 1 3 A_2 _ 4.46 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df3460a5 --- /dev/null +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.44 _ _ false + 1 1 A_1 1 1 A_2 _ 4.29 _ _ false + 1 1 A_1 1 3 B_1 _ 1.06 _ _ false + 1 1 A_1 1 3 A_2 _ 4.29 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b1bdc9c5 --- /dev/null +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.58 _ _ false + 1 1 A_1 1 1 A_2 _ 4.50 _ _ false + 1 1 A_1 1 3 B_1 _ 1.16 _ _ false + 1 1 A_1 1 3 A_2 _ 4.48 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..041458b9 --- /dev/null +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.67 _ _ false + 1 1 A_1 1 1 A_2 _ 4.61 _ _ false + 1 1 A_1 1 3 B_1 _ 1.27 _ _ false + 1 1 A_1 1 3 A_2 _ 4.59 _ _ false diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77f5ab10 --- /dev/null +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 2.35 _ _ false + 1 1 A_1 1 1 A_2 _ 4.33 _ _ false + 1 1 A_1 1 3 A_2 _ 4.23 _ _ false diff --git a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3c63d86 --- /dev/null +++ b/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.59 93.7 _ false + 1 1 A_1 1 1 A_2 _ 4.40 88.3 _ false + 1 1 A_1 1 3 B_1 _ 1.22 98.6 _ false + 1 1 A_1 1 3 A_2 _ 4.31 96.1 _ false diff --git a/static/data/abs/ccl2_TBE_CBS.dat b/static/data/abs/ccl2_TBE_CBS.dat new file mode 100644 index 00000000..27073cd8 --- /dev/null +++ b/static/data/abs/ccl2_TBE_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 2.57 _ _ false + 1 1 A_1 1 1 A_2 _ 4.41 _ _ false + 1 1 A_1 1 3 B_1 _ 1.23 _ _ false + 1 1 A_1 1 3 A_2 _ 4.32 _ _ false diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d35cacb3 --- /dev/null +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.44 _ _ false diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ebd6ab0 --- /dev/null +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.40 _ _ false diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f452b81c --- /dev/null +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.35 _ _ false diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc9c9287 --- /dev/null +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.57 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..a35e8b06 --- /dev/null +++ b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..20d85a8e --- /dev/null +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d4d37b67 --- /dev/null +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..70a90d4a --- /dev/null +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b63493ef --- /dev/null +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..c6f70829 --- /dev/null +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..31b85f6e --- /dev/null +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3ed1b8d6 --- /dev/null +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_6-31+G(d).dat b/static/data/abs/cclf_CC3_6-31+G(d).dat new file mode 100644 index 00000000..a3e82755 --- /dev/null +++ b/static/data/abs/cclf_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e7fd9643 --- /dev/null +++ b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..db5030fe --- /dev/null +++ b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.56 _ 0.007 false diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e52ec50f --- /dev/null +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..129ddb7b --- /dev/null +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..d2f5bb4e --- /dev/null +++ b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_6-31+G(d).dat b/static/data/abs/cclf_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..dde975f0 --- /dev/null +++ b/static/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0ac97b65 --- /dev/null +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92d25f02 --- /dev/null +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5bd6fd2d --- /dev/null +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.57 _ _ false diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..72328c6d --- /dev/null +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cc1a6ec5 --- /dev/null +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.34 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4b195793 --- /dev/null +++ b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a38b4a6 --- /dev/null +++ b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79ff2301 --- /dev/null +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.61 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..702a093c --- /dev/null +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.39 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..94e463c7 --- /dev/null +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f2b1b7ee --- /dev/null +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f1ba82dc --- /dev/null +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.39 _ _ false diff --git a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c7eac306 --- /dev/null +++ b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.55 93.9 _ false diff --git a/static/data/abs/cclf_TBE_CBS.dat b/static/data/abs/cclf_TBE_CBS.dat new file mode 100644 index 00000000..3a3209f8 --- /dev/null +++ b/static/data/abs/cclf_TBE_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ec33f5e --- /dev/null +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.94 _ _ false + 1 1 A_1 1 3 B_1 _ 2.54 _ _ false diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0aca2b53 --- /dev/null +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.90 _ _ false + 1 1 A_1 1 3 B_1 _ 2.51 _ _ false diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba4ddc37 --- /dev/null +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.86 _ _ false + 1 1 A_1 1 3 B_1 _ 2.48 _ _ false diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb274719 --- /dev/null +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.09 _ _ false + 1 1 A_1 1 3 B_1 _ 2.70 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..1d52bd38 --- /dev/null +++ b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.18 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..c42a19e3 --- /dev/null +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.05 _ _ false + 1 1 A_1 1 3 B_1 _ 2.77 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1a3ad0b2 --- /dev/null +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.12 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3fcf4687 --- /dev/null +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.06 _ _ false + 1 1 A_1 1 3 B_1 _ 2.77 _ _ false diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..660b3294 --- /dev/null +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.07 _ _ false + 1 1 A_1 1 3 B_1 _ 2.76 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..5c38e772 --- /dev/null +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.02 _ _ false + 1 1 A_1 1 3 B_1 _ 2.75 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..654929a7 --- /dev/null +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.02 _ _ false + 1 1 A_1 1 3 B_1 _ 2.75 _ _ false diff --git a/static/data/abs/cf2_CC3_6-31+G(d).dat b/static/data/abs/cf2_CC3_6-31+G(d).dat new file mode 100644 index 00000000..40c1b984 --- /dev/null +++ b/static/data/abs/cf2_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.18 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c1713e82 --- /dev/null +++ b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.12 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..06507f5b --- /dev/null +++ b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.07 _ 0.034 false + 1 1 A_1 1 3 B_1 _ 2.76 _ _ false diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78cb834e --- /dev/null +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.07 _ _ false diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77ca7c4d --- /dev/null +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.08 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..83331151 --- /dev/null +++ b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.18 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..68cfb472 --- /dev/null +++ b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.11 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_CCSDT_6-31+G(d).dat b/static/data/abs/cf2_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..4991e7a5 --- /dev/null +++ b/static/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.18 _ _ false + 1 1 A_1 1 3 B_1 _ 2.70 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..baf7f7f2 --- /dev/null +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.11 _ _ false + 1 1 A_1 1 3 B_1 _ 2.70 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a97821b5 --- /dev/null +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.06 _ _ false + 1 1 A_1 1 3 B_1 _ 2.75 _ _ false diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..613ded83 --- /dev/null +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.09 _ _ false + 1 1 A_1 1 3 B_1 _ 2.69 _ _ false diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45045dd0 --- /dev/null +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.06 _ _ false + 1 1 A_1 1 3 B_1 _ 2.63 _ _ false diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42e1f5b5 --- /dev/null +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.90 _ _ false + 1 1 A_1 1 3 B_1 _ 2.47 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f0af0a87 --- /dev/null +++ b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.12 _ _ false + 1 1 A_1 1 3 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..182e65db --- /dev/null +++ b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.09 _ _ false + 1 1 A_1 1 3 B_1 _ 2.77 _ _ false diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..18aaeee9 --- /dev/null +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.13 _ _ false + 1 1 A_1 1 3 B_1 _ 2.79 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8f995e7 --- /dev/null +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.89 _ _ false + 1 1 A_1 1 3 B_1 _ 2.64 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..57bf28b8 --- /dev/null +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.05 _ _ false + 1 1 A_1 1 3 B_1 _ 2.74 _ _ false diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2068cb59 --- /dev/null +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 5.15 _ _ false + 1 1 A_1 1 3 B_1 _ 2.84 _ _ false diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41bbf63e --- /dev/null +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.90 _ _ false + 1 1 A_1 1 3 B_1 _ 2.61 _ _ false diff --git a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b20bcbe --- /dev/null +++ b/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.09 94.7 _ false + 1 1 A_1 1 3 B_1 _ 2.77 99.1 _ false diff --git a/static/data/abs/cf2_TBE_CBS.dat b/static/data/abs/cf2_TBE_CBS.dat new file mode 100644 index 00000000..4008c32b --- /dev/null +++ b/static/data/abs/cf2_TBE_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 5.07 _ _ false + 1 1 A_1 1 3 B_1 _ 2.78 _ _ false diff --git a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad3f4de6 --- /dev/null +++ b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1^\prime _ 5.85 _ _ false + 1 1 A_1 1 2 E^\prime _ 6.97 _ _ false + 1 1 A_1 2 2 E^\prime _ 7.19 _ _ false + 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d7b2e848 --- /dev/null +++ b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1^\prime _ 5.87 _ _ false + 1 1 A_1 1 2 E^\prime _ 6.98 _ _ false + 1 1 A_1 2 2 E^\prime _ 7.20 _ _ false + 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.66 _ _ false diff --git a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04c78ee6 --- /dev/null +++ b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1^\prime _ 5.85 _ _ false + 1 1 A_1 1 2 E^\prime _ 6.96 _ _ false + 1 1 A_1 2 2 E^\prime _ 7.18 _ _ false + 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45668f19 --- /dev/null +++ b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1^\prime _ 5.86 _ _ false + 1 1 A_1 1 2 E^\prime _ 6.97 _ _ false + 1 1 A_1 2 2 E^\prime _ 7.19 _ _ false + 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5f9a44e --- /dev/null +++ b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CH3} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1^\prime _ 5.89 _ _ false + 1 1 A_1 1 2 E^\prime _ 7.00 _ _ false + 1 1 A_1 2 2 E^\prime _ 7.21 _ _ false + 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.67 _ _ false diff --git a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fc08bc3c --- /dev/null +++ b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Delta _ 3.10 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 3.55 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 4.40 _ _ false diff --git a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8cb52de0 --- /dev/null +++ b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Delta _ 3.17 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 4.39 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 5.36 _ _ false diff --git a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e63eecc --- /dev/null +++ b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Delta _ 2.91 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 3.29 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 3.98 _ _ false diff --git a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d9a56202 --- /dev/null +++ b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Delta _ 3.11 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 3.61 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 4.45 _ _ false diff --git a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..72fc3e69 --- /dev/null +++ b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{CH} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Delta _ 3.18 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 4.58 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 5.47 _ _ false diff --git a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c202d49d --- /dev/null +++ b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 1.36 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 3.26 _ _ false diff --git a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b736706c --- /dev/null +++ b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 1.34 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 3.35 _ _ false diff --git a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d44d321 --- /dev/null +++ b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 1.34 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 3.22 _ _ false diff --git a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f37443c1 --- /dev/null +++ b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 1.40 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 3.31 _ _ false diff --git a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a31779ed --- /dev/null +++ b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CN} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 1.56 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 3.54 _ _ false diff --git a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c4a3724c --- /dev/null +++ b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 1.77 _ _ false + 1 1 A_1 1 2 \Pi _ 5.51 _ _ false diff --git a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..89c01903 --- /dev/null +++ b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 2.25 _ _ false + 1 1 A_1 1 2 \Pi _ 5.60 _ _ false diff --git a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be822473 --- /dev/null +++ b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 1.61 _ _ false + 1 1 A_1 1 2 \Pi _ 5.49 _ _ false diff --git a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f5ab401 --- /dev/null +++ b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 1.75 _ _ false + 1 1 A_1 1 2 \Pi _ 5.52 _ _ false diff --git a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a90a2429 --- /dev/null +++ b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CNO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 2.24 _ _ false + 1 1 A_1 1 2 \Pi _ 5.68 _ _ false diff --git a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..baba9db1 --- /dev/null +++ b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 3.29 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 5.68 _ _ false diff --git a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f2156fd --- /dev/null +++ b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 3.29 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.02 _ _ false diff --git a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3fe4b3a3 --- /dev/null +++ b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 3.28 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 5.81 _ _ false diff --git a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6cc4d2d --- /dev/null +++ b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 3.33 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 5.76 _ _ false diff --git a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a43be4d7 --- /dev/null +++ b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CO+} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Pi _ 3.60 _ _ false + 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af854b32 --- /dev/null +++ b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.74 _ _ false + 1 1 A_1 1 1 A_2 _ 7.19 _ _ false + 1 1 A_1 1 1 B_2 _ 8.42 _ _ false + 1 1 A_1 1 3 B_1 _ 3.01 _ _ false + 1 1 A_1 1 3 B_2 _ 5.72 _ _ false + 1 1 A_1 2 3 B_1 _ 5.97 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..72c36816 --- /dev/null +++ b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.63 _ _ false + 1 1 A_1 1 1 A_2 _ 6.95 _ _ false + 1 1 A_1 1 1 B_2 _ 8.46 _ _ false + 1 1 A_1 1 3 B_1 _ 2.89 _ _ false + 1 1 A_1 1 3 B_2 _ 5.38 _ _ false + 1 1 A_1 2 3 B_1 _ 5.72 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a57c2cce --- /dev/null +++ b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.52 _ _ false + 1 1 A_1 1 1 A_2 _ 6.70 _ _ false + 1 1 A_1 1 1 B_2 _ 8.50 _ _ false + 1 1 A_1 1 3 B_1 _ 2.77 _ _ false + 1 1 A_1 1 3 B_2 _ 5.04 _ _ false + 1 1 A_1 2 3 B_1 _ 5.47 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56ee5179 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.74 _ _ false + 1 1 A_1 1 1 A_2 _ 7.19 _ _ false + 1 1 A_1 1 1 B_2 _ 8.29 _ _ false + 1 1 A_1 1 3 B_1 _ 3.03 _ _ false + 1 1 A_1 1 3 B_2 _ 5.77 _ _ false + 1 1 A_1 2 3 B_1 _ 5.99 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..7e3dfc03 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.83 _ _ false + 1 1 A_1 1 1 A_2 _ 7.13 _ _ false + 1 1 A_1 1 1 B_2 _ 8.51 _ _ false + 1 1 A_1 1 3 B_1 _ 3.09 _ _ false + 1 1 A_1 1 3 B_2 _ 5.48 _ _ false + 1 1 A_1 2 3 B_1 _ 5.86 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..faba12d4 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 _ 7.11 _ _ false + 1 1 A_1 1 1 B_2 _ 8.45 _ _ false + 1 1 A_1 1 3 B_1 _ 3.06 _ _ false + 1 1 A_1 1 3 B_2 _ 5.47 _ _ false + 1 1 A_1 2 3 B_1 _ 5.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a2592f4b --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.73 _ _ false + 1 1 A_1 1 1 A_2 _ 7.00 _ _ false + 1 1 A_1 1 1 B_2 _ 8.52 _ _ false + 1 1 A_1 1 3 B_1 _ 3.03 _ _ false + 1 1 A_1 1 3 B_2 _ 5.47 _ _ false + 1 1 A_1 2 3 B_1 _ 5.82 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..65ccdc58 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.74 _ _ false + 1 1 A_1 1 1 A_2 _ 7.02 _ _ false + 1 1 A_1 1 1 B_2 _ 8.50 _ _ false + 1 1 A_1 1 3 B_1 _ 3.03 _ _ false + 1 1 A_1 1 3 B_2 _ 5.45 _ _ false + 1 1 A_1 2 3 B_1 _ 5.81 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..7e48337a --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.83 _ _ false + 1 1 A_1 1 1 A_2 _ 7.13 _ _ false + 1 1 A_1 1 1 B_2 _ 8.51 _ _ false + 1 1 A_1 1 3 B_1 _ 3.09 _ _ false + 1 1 A_1 1 3 B_2 _ 5.48 _ _ false + 1 1 A_1 2 3 B_1 _ 5.86 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d87aaa00 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 _ 7.11 _ _ false + 1 1 A_1 1 1 B_2 _ 8.45 _ _ false + 1 1 A_1 1 3 B_1 _ 3.06 _ _ false + 1 1 A_1 1 3 B_2 _ 5.47 _ _ false + 1 1 A_1 2 3 B_1 _ 5.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27e4d6ab --- /dev/null +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.74 _ 0.002 false + 1 1 A_1 1 1 B_2 _ 8.50 _ 0.026 false + 1 1 A_1 1 1 A_2 _ 7.02 _ _ false + 1 1 A_1 1 3 B_1 _ 3.03 _ _ false + 1 1 A_1 1 3 B_2 _ 5.45 _ _ false + 1 1 A_1 2 3 B_1 _ 5.81 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3bdc0d24 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.76 _ _ false + 1 1 A_1 1 1 A_2 _ 7.05 _ _ false + 1 1 A_1 1 1 B_2 _ 8.55 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6050a5c0 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.75 _ _ false + 1 1 A_1 1 1 A_2 _ 7.02 _ _ false + 1 1 A_1 1 1 B_2 _ 8.55 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..26b7b2bd --- /dev/null +++ b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.83 _ _ false + 1 1 A_1 1 1 A_2 _ 7.11 _ _ false + 1 1 A_1 1 1 B_2 _ 8.52 _ _ false + 1 1 A_1 1 3 B_1 _ 3.09 _ _ false + 1 1 A_1 1 3 B_2 _ 5.48 _ _ false + 1 1 A_1 2 3 B_1 _ 5.85 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dc08e587 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 _ 7.08 _ _ false + 1 1 A_1 1 1 B_2 _ 8.46 _ _ false + 1 1 A_1 1 3 B_1 _ 3.06 _ _ false + 1 1 A_1 1 3 B_2 _ 5.46 _ _ false + 1 1 A_1 2 3 B_1 _ 5.82 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..734a497d --- /dev/null +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.74 _ _ false + 1 1 A_1 1 1 A_2 _ 7.00 _ _ false + 1 1 A_1 1 1 B_2 _ 8.52 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c748c80b --- /dev/null +++ b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.83 _ _ false + 1 1 A_1 1 1 A_2 _ 7.10 _ _ false + 1 1 A_1 1 1 B_2 _ 8.69 _ _ false + 1 1 A_1 1 3 B_1 _ 3.07 _ _ false + 1 1 A_1 1 3 B_2 _ 5.40 _ _ false + 1 1 A_1 2 3 B_1 _ 5.84 _ _ false diff --git a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1b50e84 --- /dev/null +++ b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.89 _ _ false + 1 1 A_1 1 1 A_2 _ 7.46 _ _ false + 1 1 A_1 1 1 B_2 _ 8.53 _ _ false + 1 1 A_1 1 3 B_1 _ 3.17 _ _ false + 1 1 A_1 1 3 B_2 _ 5.89 _ _ false + 1 1 A_1 2 3 B_1 _ 6.13 _ _ false diff --git a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2780193c --- /dev/null +++ b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.94 _ _ false + 1 1 A_1 1 1 A_2 _ 7.24 _ _ false + 1 1 A_1 1 1 B_2 _ 8.90 _ _ false + 1 1 A_1 1 3 B_1 _ 3.17 _ _ false + 1 1 A_1 1 3 B_2 _ 5.97 _ _ false + 1 1 A_1 2 3 B_1 _ 5.71 _ _ false diff --git a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5bd542ce --- /dev/null +++ b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.90 _ _ false + 1 1 A_1 1 1 A_2 _ 7.25 _ _ false + 1 1 A_1 1 1 B_2 _ 8.65 _ _ false + 1 1 A_1 1 3 B_1 _ 3.23 _ _ false + 1 1 A_1 1 3 B_2 _ 5.63 _ _ false + 1 1 A_1 2 3 B_1 _ 6.13 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2314fb33 --- /dev/null +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.77 _ _ false + 1 1 A_1 1 1 A_2 _ 7.10 _ _ false + 1 1 A_1 1 1 B_2 _ 8.77 _ _ false + 1 1 A_1 1 3 B_1 _ 3.14 _ _ false + 1 1 A_1 1 3 B_2 _ 5.41 _ _ false + 1 1 A_1 2 3 B_1 _ 6.05 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d37a4d4 --- /dev/null +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.97 _ _ false + 1 1 A_1 1 1 A_2 _ 7.29 _ _ false + 1 1 A_1 1 1 B_2 _ 8.95 _ _ false + 1 1 A_1 1 3 B_1 _ 3.32 _ _ false + 1 1 A_1 1 3 B_2 _ 5.53 _ _ false + 1 1 A_1 2 3 B_1 _ 6.20 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a8879cc --- /dev/null +++ b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.97 _ _ false + 1 1 A_1 1 1 A_2 _ 7.28 _ _ false + 1 1 A_1 1 1 B_2 _ 8.82 _ _ false + 1 1 A_1 1 3 B_1 _ 3.33 _ _ false + 1 1 A_1 1 3 B_2 _ 5.55 _ _ false + 1 1 A_1 2 3 B_1 _ 6.21 _ _ false diff --git a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..16cca805 --- /dev/null +++ b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.56 _ _ false + 1 1 A_1 1 3 B_1 _ 2.91 _ _ false + 1 1 A_1 2 3 B_1 _ 5.59 _ _ false diff --git a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f372fd9 --- /dev/null +++ b/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.74 93.1 _ false + 1 1 A_1 1 1 A_2 _ 7.00 91.4 _ false + 1 1 A_1 1 1 B_2 _ 8.52 93.3 _ false + 1 1 A_1 1 3 B_1 _ 3.03 98.2 _ false + 1 1 A_1 1 3 B_2 _ 5.44 98.9 _ false + 1 1 A_1 2 3 B_1 _ 5.80 98.4 _ false diff --git a/static/data/abs/difluorodiazirine_TBE_CBS.dat b/static/data/abs/difluorodiazirine_TBE_CBS.dat new file mode 100644 index 00000000..c91c3e4e --- /dev/null +++ b/static/data/abs/difluorodiazirine_TBE_CBS.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazirine +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.73 _ _ false + 1 1 A_1 1 1 A_2 _ 6.98 _ _ false + 1 1 A_1 1 1 B_2 _ 8.54 _ _ false + 1 1 A_1 1 3 B_1 _ 3.03 _ _ false + 1 1 A_1 1 3 B_2 _ 5.46 _ _ false + 1 1 A_1 2 3 B_1 _ 5.81 _ _ false diff --git a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da7ae14f --- /dev/null +++ b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.71 _ _ false + 1 1 A_1 1 2 A_1 _ 2.79 _ _ false diff --git a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..877b0c0c --- /dev/null +++ b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.73 _ _ false + 1 1 A_1 1 2 A_1 _ 2.83 _ _ false diff --git a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..312da8d6 --- /dev/null +++ b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.73 _ _ false + 1 1 A_1 1 2 A_1 _ 2.80 _ _ false diff --git a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a64ae92 --- /dev/null +++ b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.71 _ _ false + 1 1 A_1 1 2 A_1 _ 2.79 _ _ false diff --git a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dadbb9cf --- /dev/null +++ b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.74 _ _ false + 1 1 A_1 1 2 A_1 _ 2.84 _ _ false diff --git a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..de0438da --- /dev/null +++ b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.48 _ _ false + 1 1 A_1 1 2 A_1 _ 2.93 _ _ false diff --git a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31f94c2d --- /dev/null +++ b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.49 _ _ false + 1 1 A_1 1 2 A_1 _ 3.01 _ _ false diff --git a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5e7a20c --- /dev/null +++ b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.51 _ _ false + 1 1 A_1 1 2 A_1 _ 2.99 _ _ false diff --git a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd078a74 --- /dev/null +++ b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.48 _ _ false + 1 1 A_1 1 2 A_1 _ 2.94 _ _ false diff --git a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dafe4bbf --- /dev/null +++ b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{F2BS} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 0.51 _ _ false + 1 1 A_1 1 2 A_1 _ 3.03 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..598b470c --- /dev/null +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.91 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.50 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d8596ad --- /dev/null +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.52 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d73730cd --- /dev/null +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.93 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.54 _ _ false diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9e2b138a --- /dev/null +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.14 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.70 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..22bb5ee1 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..aaf20158 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.64 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6d3b7631 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.03 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..307b5f78 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.63 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a97cc64e --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..23848ff6 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.97 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.61 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..678edbb8 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.98 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat new file mode 100644 index 00000000..451c3a0c --- /dev/null +++ b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 6.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..99c6a690 --- /dev/null +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 6.03 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e08129b --- /dev/null +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 5.99 _ 0.001 false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..89c0c8c4 --- /dev/null +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.99 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e2f7aed0 --- /dev/null +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..4f9d9a4a --- /dev/null +++ b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 6.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.71 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..3999d271 --- /dev/null +++ b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 6.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.70 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c972c90d --- /dev/null +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 6.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25fd62c3 --- /dev/null +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 5.96 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d33d89b7 --- /dev/null +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.02 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..171d3a70 --- /dev/null +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.03 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.63 _ _ false diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..066112e7 --- /dev/null +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..56b1d077 --- /dev/null +++ b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 6.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e43f32f1 --- /dev/null +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.17 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.80 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a33ab4c --- /dev/null +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.48 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c46765a --- /dev/null +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.67 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56b46c46 --- /dev/null +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 6.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.85 _ _ false diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a6e472a --- /dev/null +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 5.88 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.51 _ _ false diff --git a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fe525870 --- /dev/null +++ b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 5.96 91.2 _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.73 97.9 _ false diff --git a/static/data/abs/formylfluoride_TBE_CBS.dat b/static/data/abs/formylfluoride_TBE_CBS.dat new file mode 100644 index 00000000..fb34452a --- /dev/null +++ b/static/data/abs/formylfluoride_TBE_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 5.97 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} _ 5.75 _ _ false diff --git a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a0c72525 --- /dev/null +++ b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 2.17 _ _ false + 1 1 A_1 1 2 A_1 _ 3.52 _ _ false diff --git a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23f1e3ae --- /dev/null +++ b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 2.13 _ _ false + 1 1 A_1 1 2 A_1 _ 3.51 _ _ false diff --git a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae0f6c98 --- /dev/null +++ b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 2.15 _ _ false + 1 1 A_1 1 2 A_1 _ 3.49 _ _ false diff --git a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b736d09 --- /dev/null +++ b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 2.17 _ _ false + 1 1 A_1 1 2 A_1 _ 3.52 _ _ false diff --git a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64ea1b32 --- /dev/null +++ b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2BO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_1 _ 2.14 _ _ false + 1 1 A_1 1 2 A_1 _ 3.53 _ _ false diff --git a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6b1822b3 --- /dev/null +++ b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.83 _ _ false + 1 1 A_1 1 2 A^\prime _ 4.23 _ _ false diff --git a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..11f8e029 --- /dev/null +++ b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.91 _ _ false + 1 1 A_1 1 2 A^\prime _ 4.27 _ _ false diff --git a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ded3441b --- /dev/null +++ b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.80 _ _ false + 1 1 A_1 1 2 A^\prime _ 4.21 _ _ false diff --git a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..868d8e2b --- /dev/null +++ b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.83 _ _ false + 1 1 A_1 1 2 A^\prime _ 4.21 _ _ false diff --git a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2cbcfb3f --- /dev/null +++ b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.91 _ _ false + 1 1 A_1 1 2 A^\prime _ 4.26 _ _ false diff --git a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f34cacfe --- /dev/null +++ b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 1.15 _ _ false + 1 1 A_1 1 2 A^\prime _ 2.75 _ _ false diff --git a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9934e0d --- /dev/null +++ b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 1.14 _ _ false + 1 1 A_1 1 2 A^\prime _ 2.77 _ _ false diff --git a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb78ab5e --- /dev/null +++ b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 1.16 _ _ false + 1 1 A_1 1 2 A^\prime _ 2.72 _ _ false diff --git a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e27c13df --- /dev/null +++ b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 1.16 _ _ false + 1 1 A_1 1 2 A^\prime _ 2.75 _ _ false diff --git a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..685f18ca --- /dev/null +++ b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{H2PS} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 1.18 _ _ false + 1 1 A_1 1 2 A^\prime _ 2.79 _ _ false diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..383e8fb4 --- /dev/null +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.84 _ _ false diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7563fa67 --- /dev/null +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.83 _ _ false diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6076d848 --- /dev/null +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.81 _ _ false diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..05a385b0 --- /dev/null +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.91 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..08b0f023 --- /dev/null +++ b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..659d4db3 --- /dev/null +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..883b6f2e --- /dev/null +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..35bb1a3d --- /dev/null +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca059ef2 --- /dev/null +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..e3257712 --- /dev/null +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.94 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..87a2fc7a --- /dev/null +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c1e98fb1 --- /dev/null +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_6-31+G(d).dat b/static/data/abs/hccl_CC3_6-31+G(d).dat new file mode 100644 index 00000000..378a8c93 --- /dev/null +++ b/static/data/abs/hccl_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a329b88f --- /dev/null +++ b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d89957be --- /dev/null +++ b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.97 _ 0.003 false diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0158e31d --- /dev/null +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..092bd0bd --- /dev/null +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.98 _ _ false diff --git a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..9cad4d38 --- /dev/null +++ b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..407c26a4 --- /dev/null +++ b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8b5398ab --- /dev/null +++ b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_6-31+G(d).dat b/static/data/abs/hccl_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..18da4c42 --- /dev/null +++ b/static/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.04 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..750b6f89 --- /dev/null +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..71852f16 --- /dev/null +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d05e9bde --- /dev/null +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.99 _ _ false diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..033022b7 --- /dev/null +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c39cc637 --- /dev/null +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.65 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1695167c --- /dev/null +++ b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.04 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ceb1698 --- /dev/null +++ b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.98 _ _ false diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74b491a6 --- /dev/null +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09d2e811 --- /dev/null +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.88 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..092e6e5c --- /dev/null +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ede51078 --- /dev/null +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.06 _ _ false diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32e58a14 --- /dev/null +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.80 _ _ false diff --git a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..119912e4 --- /dev/null +++ b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.98 94.5 _ false diff --git a/static/data/abs/hccl_TBE_CBS.dat b/static/data/abs/hccl_TBE_CBS.dat new file mode 100644 index 00000000..434ad732 --- /dev/null +++ b/static/data/abs/hccl_TBE_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ffce95e --- /dev/null +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.34 _ _ false diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9453b6ca --- /dev/null +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.32 _ _ false diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ddf8447 --- /dev/null +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.30 _ _ false diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9a242ac --- /dev/null +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.44 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..122babd0 --- /dev/null +++ b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..1e66c94d --- /dev/null +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..711bcc69 --- /dev/null +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ef08bdad --- /dev/null +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f6161751 --- /dev/null +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..c6d8c95c --- /dev/null +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..627bb560 --- /dev/null +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3_6-31+G(d).dat b/static/data/abs/hcf_CC3_6-31+G(d).dat new file mode 100644 index 00000000..92a9d624 --- /dev/null +++ b/static/data/abs/hcf_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b2884861 --- /dev/null +++ b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..96d82d4c --- /dev/null +++ b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 _ 0.006 false diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..80b5b585 --- /dev/null +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be9f12c0 --- /dev/null +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.50 _ _ false diff --git a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..7afe82e6 --- /dev/null +++ b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..6515a79b --- /dev/null +++ b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c1187112 --- /dev/null +++ b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_6-31+G(d).dat b/static/data/abs/hcf_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..24a7cad9 --- /dev/null +++ b/static/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.57 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1c944ec6 --- /dev/null +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..265ec087 --- /dev/null +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bcc7104a --- /dev/null +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.51 _ _ false diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bb25343 --- /dev/null +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f29b9b9b --- /dev/null +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.19 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f599ae5c --- /dev/null +++ b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1c4fa64 --- /dev/null +++ b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..53a6e300 --- /dev/null +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb15d398 --- /dev/null +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.38 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5f7782c --- /dev/null +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.51 _ _ false diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..055c10fe --- /dev/null +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2fc358e9 --- /dev/null +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.32 _ _ false diff --git a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0fceee06 --- /dev/null +++ b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 95.4 _ false diff --git a/static/data/abs/hcf_TBE_CBS.dat b/static/data/abs/hcf_TBE_CBS.dat new file mode 100644 index 00000000..542550ed --- /dev/null +++ b/static/data/abs/hcf_TBE_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..962f5caa --- /dev/null +++ b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.11 _ _ false + 1 1 A_1 1 2 A^\prime _ 5.44 _ _ false diff --git a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2d822d1 --- /dev/null +++ b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.13 _ _ false + 1 1 A_1 1 2 A^\prime _ 5.53 _ _ false diff --git a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3fe07db --- /dev/null +++ b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.09 _ _ false + 1 1 A_1 1 2 A^\prime _ 5.45 _ _ false diff --git a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..968e7ba3 --- /dev/null +++ b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.10 _ _ false + 1 1 A_1 1 2 A^\prime _ 5.44 _ _ false diff --git a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f045158d --- /dev/null +++ b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 2.14 _ _ false + 1 1 A_1 1 2 A^\prime _ 5.54 _ _ false diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0aac50ef --- /dev/null +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.02 _ _ false + 1 1 A_1 1 1 \Delta _ 5.33 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.69 _ _ false + 1 1 A_1 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e806f2be --- /dev/null +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.70 _ _ false + 1 1 A_1 1 1 \Delta _ 5.00 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.40 _ _ false + 1 1 A_1 1 3 \Delta _ 4.09 _ _ false diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf635c0b --- /dev/null +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.37 _ _ false + 1 1 A_1 1 1 \Delta _ 4.66 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.10 _ _ false + 1 1 A_1 1 3 \Delta _ 3.79 _ _ false diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2c8d85b --- /dev/null +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.07 _ _ false + 1 1 A_1 1 1 \Delta _ 5.41 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.73 _ _ false + 1 1 A_1 1 3 \Delta _ 4.43 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..af85dfa6 --- /dev/null +++ b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.19 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.44 _ _ false + 1 1 A_1 1 3 \Delta _ 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..40a044b8 --- /dev/null +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.82 _ _ false + 1 1 A_1 1 1 \Delta _ 5.10 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 A_1 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dd68b5a2 --- /dev/null +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.06 _ _ false + 1 1 A_1 1 1 \Delta _ 5.33 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 A_1 1 3 \Delta _ 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6c900b62 --- /dev/null +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.83 _ _ false + 1 1 A_1 1 1 \Delta _ 5.12 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 A_1 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..65e781f4 --- /dev/null +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.85 _ _ false + 1 1 A_1 1 1 \Delta _ 5.15 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 A_1 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..02e5237c --- /dev/null +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.81 _ _ false + 1 1 A_1 1 1 \Delta _ 5.09 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.44 _ _ false + 1 1 A_1 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5d2676b3 --- /dev/null +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.82 _ _ false + 1 1 A_1 1 1 \Delta _ 5.11 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 A_1 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4c2a355b --- /dev/null +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.83 _ _ false + 1 1 A_1 1 1 \Delta _ 5.11 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 A_1 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CC3_6-31+G(d).dat b/static/data/abs/hcp_CC3_6-31+G(d).dat new file mode 100644 index 00000000..0bb05471 --- /dev/null +++ b/static/data/abs/hcp_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.19 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.44 _ _ false + 1 1 A_1 1 3 \Delta _ 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a05878c5 --- /dev/null +++ b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.06 _ _ false + 1 1 A_1 1 1 \Delta _ 5.33 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 A_1 1 3 \Delta _ 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a445b5d0 --- /dev/null +++ b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 4.85 _ _ false + 1 1 A_1 1 1 \Delta _ 5.15 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 A_1 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45cadde1 --- /dev/null +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.85 _ _ false + 1 1 A_1 1 1 \Delta _ 5.16 _ _ false diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3472df06 --- /dev/null +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.84 _ _ false + 1 1 A_1 1 1 \Delta _ 5.14 _ _ false diff --git a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..d1a2bbf6 --- /dev/null +++ b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.18 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 A_1 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..b7afab4b --- /dev/null +++ b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.18 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 A_1 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2d6dde1f --- /dev/null +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.04 _ _ false + 1 1 A_1 1 1 \Delta _ 5.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.49 _ _ false + 1 1 A_1 1 3 \Delta _ 4.34 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a860daf --- /dev/null +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 4.84 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 A_1 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CCSDT_6-31+G(d).dat b/static/data/abs/hcp_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..10747920 --- /dev/null +++ b/static/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.19 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 A_1 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b05ef086 --- /dev/null +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.05 _ _ false + 1 1 A_1 1 1 \Delta _ 5.33 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 A_1 1 3 \Delta _ 4.34 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7b8c09d --- /dev/null +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 4.85 _ _ false + 1 1 A_1 1 1 \Delta _ 5.15 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 A_1 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..39b50249 --- /dev/null +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.87 _ _ false + 1 1 A_1 1 1 \Delta _ 5.16 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.36 _ _ false + 1 1 A_1 1 3 \Delta _ 4.17 _ _ false diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb241522 --- /dev/null +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.07 _ _ false + 1 1 A_1 1 1 \Delta _ 5.40 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.74 _ _ false + 1 1 A_1 1 3 \Delta _ 4.44 _ _ false diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f6484cab --- /dev/null +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.83 _ _ false + 1 1 A_1 1 1 \Delta _ 5.12 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.55 _ _ false + 1 1 A_1 1 3 \Delta _ 4.23 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ae659ef0 --- /dev/null +++ b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 5.04 _ _ false + 1 1 A_1 1 1 \Delta _ 5.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.49 _ _ false + 1 1 A_1 1 3 \Delta _ 4.34 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49106898 --- /dev/null +++ b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 4.84 _ _ false + 1 1 A_1 1 1 \Delta _ 5.15 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 A_1 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3709aed0 --- /dev/null +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.07 _ _ false + 1 1 A_1 1 1 \Delta _ 5.33 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.50 _ _ false + 1 1 A_1 1 3 \Delta _ 4.49 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dab522d2 --- /dev/null +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.91 _ _ false + 1 1 A_1 1 1 \Delta _ 5.12 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.30 _ _ false + 1 1 A_1 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..698c8279 --- /dev/null +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.02 _ _ false + 1 1 A_1 1 1 \Delta _ 5.23 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.37 _ _ false + 1 1 A_1 1 3 \Delta _ 4.47 _ _ false diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..708e9b3d --- /dev/null +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 5.07 _ _ false + 1 1 A_1 1 1 \Delta _ 5.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.38 _ _ false + 1 1 A_1 1 3 \Delta _ 4.52 _ _ false diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..586bc32e --- /dev/null +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 \Sigma^- _ 4.90 _ _ false + 1 1 A_1 1 1 \Delta _ 5.22 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.41 _ _ false + 1 1 A_1 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5311132 --- /dev/null +++ b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 4.84 94.9 _ false + 1 1 A_1 1 1 \Delta _ 5.15 94.0 _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.47 98.9 _ false + 1 1 A_1 1 3 \Delta _ 4.22 98.8 _ false diff --git a/static/data/abs/hcp_TBE_CBS.dat b/static/data/abs/hcp_TBE_CBS.dat new file mode 100644 index 00000000..e6b2947d --- /dev/null +++ b/static/data/abs/hcp_TBE_CBS.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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 \Sigma^- _ 4.81 _ _ false + 1 1 A_1 1 1 \Delta _ 5.10 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 3.49 _ _ false + 1 1 A_1 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69d1c455 --- /dev/null +++ b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c716793 --- /dev/null +++ b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2623020 --- /dev/null +++ b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 0.92 _ _ false diff --git a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5bb75401 --- /dev/null +++ b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af3b4a77 --- /dev/null +++ b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HOC} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 0.95 _ _ false diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a0b26332 --- /dev/null +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..816bbecb --- /dev/null +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51408c28 --- /dev/null +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..65fac890 --- /dev/null +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.50 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..25f95022 --- /dev/null +++ b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..e236f445 --- /dev/null +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..693b7f16 --- /dev/null +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1b5ddd01 --- /dev/null +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5442d072 --- /dev/null +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..fbd9200c --- /dev/null +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e1943a7a --- /dev/null +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..14dc4a8d --- /dev/null +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_6-31+G(d).dat b/static/data/abs/hpo_CC3_6-31+G(d).dat new file mode 100644 index 00000000..8e124856 --- /dev/null +++ b/static/data/abs/hpo_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..602df3bf --- /dev/null +++ b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70f2a6ff --- /dev/null +++ b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.46 _ 0.003 false diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63a82fbf --- /dev/null +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5398d9b --- /dev/null +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..af98ae4c --- /dev/null +++ b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..e001bd3f --- /dev/null +++ b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2c8d00ad --- /dev/null +++ b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSDT_6-31+G(d).dat b/static/data/abs/hpo_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..cd4bcd92 --- /dev/null +++ b/static/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..32fe7882 --- /dev/null +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.45 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5918f8cd --- /dev/null +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7f9b0480 --- /dev/null +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..214c8237 --- /dev/null +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e754dd52 --- /dev/null +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.44 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..823a7cc1 --- /dev/null +++ b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..39114582 --- /dev/null +++ b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ec1eaf0 --- /dev/null +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.62 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49851a95 --- /dev/null +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.39 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31848d12 --- /dev/null +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.57 _ _ false diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aefff4d3 --- /dev/null +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.68 _ _ false diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c480695c --- /dev/null +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.45 _ _ false diff --git a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6b08b5a2 --- /dev/null +++ b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.47 90.9 _ false diff --git a/static/data/abs/hpo_TBE_CBS.dat b/static/data/abs/hpo_TBE_CBS.dat new file mode 100644 index 00000000..12d5e24e --- /dev/null +++ b/static/data/abs/hpo_TBE_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..136e0a7e --- /dev/null +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.62 _ _ false diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b8ce9c5 --- /dev/null +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.51 _ _ false diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5af239ec --- /dev/null +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.39 _ _ false diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..025042b2 --- /dev/null +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..f702d99f --- /dev/null +++ b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..15e8d01c --- /dev/null +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.61 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b5e170e1 --- /dev/null +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b1867416 --- /dev/null +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73f42b42 --- /dev/null +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..e3379f7d --- /dev/null +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e92819e4 --- /dev/null +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..865f481c --- /dev/null +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3_6-31+G(d).dat b/static/data/abs/hps_CC3_6-31+G(d).dat new file mode 100644 index 00000000..c36cdd9e --- /dev/null +++ b/static/data/abs/hps_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..378764f1 --- /dev/null +++ b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1169aa78 --- /dev/null +++ b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.59 _ 0.001 false diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fdb6312 --- /dev/null +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..480b2933 --- /dev/null +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..c3113917 --- /dev/null +++ b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..ab208d52 --- /dev/null +++ b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2fa01685 --- /dev/null +++ b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_6-31+G(d).dat b/static/data/abs/hps_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..ca7362f8 --- /dev/null +++ b/static/data/abs/hps_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5d73565b --- /dev/null +++ b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..502fbcc4 --- /dev/null +++ b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.58 _ _ false diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2926b3a2 --- /dev/null +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.67 _ _ false diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3674abe --- /dev/null +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03935cb5 --- /dev/null +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.39 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8992d734 --- /dev/null +++ b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..67c956f1 --- /dev/null +++ b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6afd2d7a --- /dev/null +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.75 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8bced06 --- /dev/null +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bba98a9 --- /dev/null +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.74 _ _ false diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0b1fdd2 --- /dev/null +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.79 _ _ false diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4b2487d --- /dev/null +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8d3aeaa --- /dev/null +++ b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.59 90.3 _ false diff --git a/static/data/abs/hps_TBE_CBS.dat b/static/data/abs/hps_TBE_CBS.dat new file mode 100644 index 00000000..0b70573a --- /dev/null +++ b/static/data/abs/hps_TBE_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 1.61 _ _ false diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4f1ff229 --- /dev/null +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.11 _ _ false diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3c84c9e --- /dev/null +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.00 _ _ false diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f8bb3c91 --- /dev/null +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.88 _ _ false diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a207944d --- /dev/null +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.14 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..fd13b7c9 --- /dev/null +++ b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..9cd74b54 --- /dev/null +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fac7e46b --- /dev/null +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3c03c6c6 --- /dev/null +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb13eab1 --- /dev/null +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..c12d3831 --- /dev/null +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9f6feb9b --- /dev/null +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..054f6e0e --- /dev/null +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat new file mode 100644 index 00000000..8df720e0 --- /dev/null +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8e3c50e1 --- /dev/null +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..004da27c --- /dev/null +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.07 _ 0.024 false diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c3318bd --- /dev/null +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2fa221cc --- /dev/null +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..713ca38f --- /dev/null +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..7022a348 --- /dev/null +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3125155c --- /dev/null +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..af0df2cf --- /dev/null +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f8e2dbd4 --- /dev/null +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..930f2527 --- /dev/null +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5e9a012f --- /dev/null +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.12 _ _ false diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3ada45b --- /dev/null +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.16 _ _ false diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cecfe724 --- /dev/null +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 2.78 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6bfce476 --- /dev/null +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edb422ae --- /dev/null +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.05 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2419d7c7 --- /dev/null +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.21 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88ac5367 --- /dev/null +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cbf82300 --- /dev/null +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f2b428fe --- /dev/null +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.24 _ _ false diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c310742 --- /dev/null +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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^{\prime\prime} _ 3.02 _ _ false diff --git a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6cb0ad2 --- /dev/null +++ b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.05 93.1 _ false diff --git a/static/data/abs/hsif_TBE_CBS.dat b/static/data/abs/hsif_TBE_CBS.dat new file mode 100644 index 00000000..ce6f1bd8 --- /dev/null +++ b/static/data/abs/hsif_TBE_CBS.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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^{\prime\prime} _ 3.05 _ _ false diff --git a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9afa7dfd --- /dev/null +++ b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 2.86 _ _ false + 1 1 A_1 1 2 \Pi _ 4.81 _ _ false diff --git a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33e9341c --- /dev/null +++ b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 2.94 _ _ false + 1 1 A_1 1 2 \Pi _ 5.02 _ _ false diff --git a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e7d5b077 --- /dev/null +++ b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 2.89 _ _ false + 1 1 A_1 1 2 \Pi _ 4.73 _ _ false diff --git a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3be39553 --- /dev/null +++ b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 2.94 _ _ false + 1 1 A_1 1 2 \Pi _ 4.80 _ _ false diff --git a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2709b9be --- /dev/null +++ b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NCO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 3.04 _ _ false + 1 1 A_1 1 2 \Pi _ 5.01 _ _ false diff --git a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..521e15bc --- /dev/null +++ b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5881b93 --- /dev/null +++ b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5613e85e --- /dev/null +++ b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90a45dca --- /dev/null +++ b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.13 _ _ false diff --git a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6d6cbbc --- /dev/null +++ b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{NH2} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.13 _ _ false diff --git a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc410759 --- /dev/null +++ b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_2 _ 2.05 _ _ false + 1 1 A_1 1 2 A_2 _ 2.46 _ _ false + 1 1 A_1 1 2 A_1 _ 2.55 _ _ false + 1 1 A_1 1 2 B_1 _ 5.36 _ _ false diff --git a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3496bba9 --- /dev/null +++ b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_2 _ 2.46 _ _ false + 1 1 A_1 1 2 A_2 _ 2.71 _ _ false + 1 1 A_1 1 2 A_1 _ 2.93 _ _ false + 1 1 A_1 1 2 B_1 _ 5.56 _ _ false diff --git a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b05140d --- /dev/null +++ b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_2 _ 2.05 _ _ false + 1 1 A_1 1 2 A_2 _ 2.38 _ _ false + 1 1 A_1 1 2 A_1 _ 2.56 _ _ false + 1 1 A_1 1 2 B_1 _ 5.35 _ _ false diff --git a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e0c2a486 --- /dev/null +++ b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_2 _ 2.06 _ _ false + 1 1 A_1 1 2 A_2 _ 2.47 _ _ false + 1 1 A_1 1 2 A_1 _ 2.56 _ _ false + 1 1 A_1 1 2 B_1 _ 5.38 _ _ false diff --git a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cc894815 --- /dev/null +++ b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitromethyl +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 B_2 _ 2.47 _ _ false + 1 1 A_1 1 2 A_2 _ 2.71 _ _ false + 1 1 A_1 1 2 A_1 _ 2.94 _ _ false + 1 1 A_1 1 2 B_1 _ 5.59 _ _ false diff --git a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3f7e7cf --- /dev/null +++ b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 6.12 _ _ false + 1 1 A_1 2 2 \Sigma^+ _ 7.28 _ _ false diff --git a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a0bf4b2 --- /dev/null +++ b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 6.21 _ _ false + 1 1 A_1 2 2 \Sigma^+ _ 7.38 _ _ false diff --git a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb5f1168 --- /dev/null +++ b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 6.13 _ _ false + 1 1 A_1 2 2 \Sigma^+ _ 7.29 _ _ false diff --git a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90f234bb --- /dev/null +++ b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 6.13 _ _ false + 1 1 A_1 2 2 \Sigma^+ _ 7.30 _ _ false diff --git a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0be3594e --- /dev/null +++ b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{NO} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 6.23 _ _ false + 1 1 A_1 2 2 \Sigma^+ _ 7.40 _ _ false diff --git a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b44b93b2 --- /dev/null +++ b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 4.13 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 7.66 _ _ false diff --git a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e66e575 --- /dev/null +++ b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 4.13 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 7.76 _ _ false diff --git a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..513a56b6 --- /dev/null +++ b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 4.10 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 8.02 _ _ false diff --git a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7bd39392 --- /dev/null +++ b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 4.13 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 7.66 _ _ false diff --git a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0db1fa54 --- /dev/null +++ b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{OH} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 \Sigma^+ _ 4.14 _ _ false + 1 1 A_1 1 2 \Sigma^- _ 7.75 _ _ false diff --git a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..43dfedc2 --- /dev/null +++ b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.77 _ _ false diff --git a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31b84d43 --- /dev/null +++ b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.78 _ _ false diff --git a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f403e445 --- /dev/null +++ b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.77 _ _ false diff --git a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8339f1c1 --- /dev/null +++ b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.78 _ _ false diff --git a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9904fd77 --- /dev/null +++ b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{PH2} +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A_1 _ 2.81 _ _ false diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5ad0c2f --- /dev/null +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.95 _ _ false + 1 1 A_1 1 3 B_1 _ 2.35 _ _ false diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45fda91d --- /dev/null +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.86 _ _ false + 1 1 A_1 1 3 B_1 _ 2.33 _ _ false diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83f67e6c --- /dev/null +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.76 _ _ false + 1 1 A_1 1 3 B_1 _ 2.31 _ _ false diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..60e1cee0 --- /dev/null +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.99 _ _ false + 1 1 A_1 1 3 B_1 _ 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..5f14e253 --- /dev/null +++ b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.94 _ _ false + 1 1 A_1 1 3 B_1 _ 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..6b25b543 --- /dev/null +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.92 _ _ false + 1 1 A_1 1 3 B_1 _ 2.50 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..167e8ae1 --- /dev/null +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.93 _ _ false + 1 1 A_1 1 3 B_1 _ 2.45 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c4d660b0 --- /dev/null +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.91 _ _ false + 1 1 A_1 1 3 B_1 _ 2.49 _ _ false diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab708f26 --- /dev/null +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.90 _ _ false + 1 1 A_1 1 3 B_1 _ 2.48 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..5b35cecc --- /dev/null +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.90 _ _ false + 1 1 A_1 1 3 B_1 _ 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..cdc8b4d2 --- /dev/null +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.91 _ _ false + 1 1 A_1 1 3 B_1 _ 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b7f4c834 --- /dev/null +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.91 _ _ false + 1 1 A_1 1 3 B_1 _ 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3_6-31+G(d).dat b/static/data/abs/sicl2_CC3_6-31+G(d).dat new file mode 100644 index 00000000..4f128d56 --- /dev/null +++ b/static/data/abs/sicl2_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.94 _ _ false + 1 1 A_1 1 3 B_1 _ 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b5266b53 --- /dev/null +++ b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.93 _ _ false + 1 1 A_1 1 3 B_1 _ 2.45 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c1518d66 --- /dev/null +++ b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.90 _ 0.031 false + 1 1 A_1 1 3 B_1 _ 2.48 _ _ false diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d5ef4c1 --- /dev/null +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.89 _ _ false diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..858595be --- /dev/null +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.91 _ _ false diff --git a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..a1fdbd4c --- /dev/null +++ b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.94 _ _ false + 1 1 A_1 1 3 B_1 _ 2.40 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..f1e52650 --- /dev/null +++ b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.94 _ _ false + 1 1 A_1 1 3 B_1 _ 2.39 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..474546be --- /dev/null +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.92 _ _ false + 1 1 A_1 1 3 B_1 _ 2.44 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..318363eb --- /dev/null +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.88 _ _ false + 1 1 A_1 1 3 B_1 _ 2.47 _ _ false diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77182aa4 --- /dev/null +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.96 _ _ false + 1 1 A_1 1 3 B_1 _ 2.45 _ _ false diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc65b919 --- /dev/null +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.99 _ _ false + 1 1 A_1 1 3 B_1 _ 2.40 _ _ false diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..896300ed --- /dev/null +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.70 _ _ false + 1 1 A_1 1 3 B_1 _ 2.18 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5029024e --- /dev/null +++ b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.95 _ _ false + 1 1 A_1 1 3 B_1 _ 2.47 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4153a2e --- /dev/null +++ b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.88 _ _ false + 1 1 A_1 1 3 B_1 _ 2.49 _ _ false diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26cee05c --- /dev/null +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.02 _ _ false + 1 1 A_1 1 3 B_1 _ 2.48 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..46fac508 --- /dev/null +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.89 _ _ false + 1 1 A_1 1 3 B_1 _ 2.44 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f5f7bac --- /dev/null +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.01 _ _ false + 1 1 A_1 1 3 B_1 _ 2.51 _ _ false diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ce036ca --- /dev/null +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 4.04 _ _ false + 1 1 A_1 1 3 B_1 _ 2.52 _ _ false diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d9934c4 --- /dev/null +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_1 _ 3.80 _ _ false diff --git a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e7908a49 --- /dev/null +++ b/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.91 92.1 _ false + 1 1 A_1 1 3 B_1 _ 2.48 98.7 _ false diff --git a/static/data/abs/sicl2_TBE_CBS.dat b/static/data/abs/sicl2_TBE_CBS.dat new file mode 100644 index 00000000..e166dcec --- /dev/null +++ b/static/data/abs/sicl2_TBE_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_1 _ 3.93 _ _ false + 1 1 A_1 1 3 B_1 _ 2.50 _ _ false diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9669ec9a --- /dev/null +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.37 _ _ false + 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3de22341 --- /dev/null +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.12 _ _ false + 1 1 A_1 1 1 B_2 _ 3.64 _ _ false diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4753902 --- /dev/null +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 1.87 _ _ false + 1 1 A_1 1 1 B_2 _ 3.40 _ _ false diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a78281cf --- /dev/null +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.37 _ _ false + 1 1 A_1 1 1 B_2 _ 3.85 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..5178fbfb --- /dev/null +++ b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.14 _ _ false + 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..a5ad50dc --- /dev/null +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.16 _ _ false + 1 1 A_1 1 1 B_2 _ 3.80 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e0a616e9 --- /dev/null +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.18 _ _ false + 1 1 A_1 1 1 B_2 _ 3.81 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..cf8f9e7d --- /dev/null +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.16 _ _ false + 1 1 A_1 1 1 B_2 _ 3.79 _ _ false diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eeee6a69 --- /dev/null +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.15 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat new file mode 100644 index 00000000..88cf502d --- /dev/null +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(Full),aug-cc-pCVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.15 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c12b595a --- /dev/null +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.16 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5ec6fd75 --- /dev/null +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3(SC),aug-cc-pVQZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.15 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3_6-31+G(d).dat b/static/data/abs/silylidene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..327170f7 --- /dev/null +++ b/static/data/abs/silylidene_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.14 _ _ false + 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..84e3d5c4 --- /dev/null +++ b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.18 _ _ false + 1 1 A_1 1 1 B_2 _ 3.81 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..21509271 --- /dev/null +++ b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 3.78 _ 0.033 false + 1 1 A_1 1 1 A_2 _ 2.15 _ _ false diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..36ef84ac --- /dev/null +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.16 _ _ false + 1 1 A_1 1 1 B_2 _ 3.79 _ _ false diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7037d8d5 --- /dev/null +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.17 _ _ false + 1 1 A_1 1 1 B_2 _ 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..5a5d663f --- /dev/null +++ b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.10 _ _ false + 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..95e4d6c8 --- /dev/null +++ b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.10 _ _ false + 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..60e7c0d8 --- /dev/null +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.14 _ _ false + 1 1 A_1 1 1 B_2 _ 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..112a894a --- /dev/null +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.12 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..4cfc1073 --- /dev/null +++ b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.11 _ _ false + 1 1 A_1 1 1 B_2 _ 3.87 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..17de57c5 --- /dev/null +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.15 _ _ false + 1 1 A_1 1 1 B_2 _ 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a219f95c --- /dev/null +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.13 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e176e556 --- /dev/null +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.29 _ _ false + 1 1 A_1 1 1 B_2 _ 3.88 _ _ false diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f6f46d22 --- /dev/null +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.39 _ _ false + 1 1 A_1 1 1 B_2 _ 3.91 _ _ false diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b43cc65 --- /dev/null +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.09 _ _ false + 1 1 A_1 1 1 B_2 _ 3.66 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f039594c --- /dev/null +++ b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : FCI,aug-cc-pVDZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.14 _ _ false + 1 1 A_1 1 1 B_2 _ 3.79 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f19a88d0 --- /dev/null +++ b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : FCI,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.11 _ _ false + 1 1 A_1 1 1 B_2 _ 3.78 _ _ false diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09dceb8c --- /dev/null +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SCS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.35 _ _ false + 1 1 A_1 1 1 B_2 _ 3.91 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c315fefa --- /dev/null +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [QM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.24 _ _ false + 1 1 A_1 1 1 B_2 _ 3.87 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ec5b8a2 --- /dev/null +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.35 _ _ false + 1 1 A_1 1 1 B_2 _ 3.98 _ _ false diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25834f11 --- /dev/null +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-CC2 [TM],aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.35 _ _ false + 1 1 A_1 1 1 B_2 _ 3.94 _ _ false diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86afc6bd --- /dev/null +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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_2 _ 2.21 _ _ false + 1 1 A_1 1 1 B_2 _ 3.81 _ _ false diff --git a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1ab69fb1 --- /dev/null +++ b/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.11 92.3 _ false + 1 1 A_1 1 1 B_2 _ 3.78 88.0 _ false diff --git a/static/data/abs/silylidene_TBE_CBS.dat b/static/data/abs/silylidene_TBE_CBS.dat new file mode 100644 index 00000000..51373e03 --- /dev/null +++ b/static/data/abs/silylidene_TBE_CBS.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1007/s10686-008-9119-4 + +# 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_2 _ 2.12 _ _ false + 1 1 A_1 1 1 B_2 _ 3.80 _ _ false diff --git a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..95a117b6 --- /dev/null +++ b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : RO-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 3.30 _ _ false + 1 1 A_1 2 2 A^{\prime\prime} _ 4.73 _ _ false + 1 1 A_1 1 2 A^\prime _ 6.24 _ _ false diff --git a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00d2f4ea --- /dev/null +++ b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : RO-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 3.35 _ _ false + 1 1 A_1 2 2 A^{\prime\prime} _ 4.80 _ _ false + 1 1 A_1 1 2 A^\prime _ 6.32 _ _ false diff --git a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3baab021 --- /dev/null +++ b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 3.26 _ _ false + 1 1 A_1 2 2 A^{\prime\prime} _ 4.69 _ _ false + 1 1 A_1 1 2 A^\prime _ 6.20 _ _ false diff --git a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5acdcabe --- /dev/null +++ b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : U-CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 3.34 _ _ false + 1 1 A_1 2 2 A^{\prime\prime} _ 4.76 _ _ false + 1 1 A_1 1 2 A^\prime _ 6.22 _ _ false diff --git a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33f32d60 --- /dev/null +++ b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Vinyl +# Comment : +# code : +# method : U-CCSD,aug-cc-pVTZ +# geom : +# DOI : 10.1007/s10686-008-9119-4,true + +# 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 2 A^{\prime\prime} _ 3.51 _ _ false + 1 1 A_1 2 2 A^{\prime\prime} _ 4.91 _ _ false + 1 1 A_1 1 2 A^\prime _ 6.38 _ _ false