diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat new file mode 100644 index 00000000..c9ddeab8 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pV5Z(Full) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.12 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.76 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat new file mode 100644 index 00000000..c814aedb --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pVDZ(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..2915dd43 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pVQZ(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..aa01dc87 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pVQZ(Full) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat new file mode 100644 index 00000000..484adca0 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat new file mode 100644 index 00000000..78cc7224 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,d-aug-cc-pV5Z(Full) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.75 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..33cdf974 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,d-aug-cc-pVQZ(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..f567e928 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,d-aug-cc-pVQZ(Full) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat new file mode 100644 index 00000000..fec11cbf --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,d-aug-cc-pVTZ(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..76b8fd4b --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,t-aug-cc-pVQZ(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..0c868116 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,t-aug-cc-pVQZ(Full) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false