diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7c146264 --- /dev/null +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.34 + 1 1 A_1 1 3 A'' 3.96 diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91d56cee --- /dev/null +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.31 + 1 1 A_1 1 3 A'' 3.95 diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..334aed08 --- /dev/null +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.32 + 1 1 A_1 1 3 A'' 3.95 diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3c7312f7 --- /dev/null +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.29 + 1 1 A_1 1 3 A'' 3.94 diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5d18ca3a --- /dev/null +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.34 + 1 1 A_1 1 3 A'' 3.98 diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..abfadf74 --- /dev/null +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.31 + 1 1 A_1 1 3 A'' 4.0 diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat new file mode 100644 index 00000000..e6c085d1 --- /dev/null +++ b/static/data/abs/acetaldehyde_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 4.27 + 1 1 A_1 1 3 A'' 3.97 diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..19611a5d --- /dev/null +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.72 + 1 1 A_1 1 1 B_2 6.77 + 1 1 A_1 1 3 B_2 4.34 + 1 1 A_1 1 3 B_1 6.43 diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70db3ade --- /dev/null +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.68 + 1 1 A_1 1 1 B_2 6.73 + 1 1 A_1 1 3 B_2 4.34 + 1 1 A_1 1 3 B_1 6.4 diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f8e80f42 --- /dev/null +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.71 + 1 1 A_1 1 1 B_2 6.78 + 1 1 A_1 1 3 B_2 4.35 + 1 1 A_1 1 3 B_1 6.43 diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e6e3a9db --- /dev/null +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.68 + 1 1 A_1 1 1 B_2 6.75 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2edf12bd --- /dev/null +++ b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.7 + 1 1 A_1 1 1 B_2 6.82 + 1 1 A_1 1 3 B_2 4.35 + 1 1 A_1 1 3 B_1 6.43 diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6145983 --- /dev/null +++ b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.6 + 1 1 A_1 1 1 B_2 6.7 + 1 1 A_1 1 3 B_2 4.38 + 1 1 A_1 1 3 B_1 6.45 diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat new file mode 100644 index 00000000..1ec2af83 --- /dev/null +++ b/static/data/abs/cyclopropene_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopropene +# Comment : +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 B_1 6.45 + 1 1 A_1 1 1 B_2 7.0 + 1 1 A_1 1 3 B_2 4.16 diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2c710b1d --- /dev/null +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.1 + 1 1 A_1 1 1 B_1 5.32 + 1 1 A_1 2 1 A_1 5.8 + 1 1 A_1 1 3 A_2 2.84 + 1 1 A_1 1 3 A_1 4.05 + 1 1 A_1 1 3 B_1 5.17 + 1 1 A_1 2 3 A_1 6.83 + 1 1 A_1 1 1 A'' 0.68 diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..690f0a4f --- /dev/null +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.07 + 1 1 A_1 1 1 B_1 5.45 + 1 1 A_1 2 1 A_1 5.84 + 1 1 A_1 1 3 A_2 2.83 + 1 1 A_1 1 3 A_1 4.03 + 1 1 A_1 1 3 B_1 5.31 + 1 1 A_1 2 3 A_1 6.8 + 1 1 A_1 1 1 A'' 0.68 diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a6008fe2 --- /dev/null +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.1 + 1 1 A_1 1 1 B_1 5.35 + 1 1 A_1 2 1 A_1 5.82 + 1 1 A_1 1 3 A_2 2.84 + 1 1 A_1 1 3 A_1 4.04 + 1 1 A_1 1 3 B_1 5.2 + 1 1 A_1 2 3 A_1 6.83 + 1 1 A_1 1 1 A'' 0.67 diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5a544381 --- /dev/null +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.07 + 1 1 A_1 1 1 B_1 5.48 + 1 1 A_1 2 1 A_1 5.86 + 1 1 A_1 1 3 A_2 2.82 + 1 1 A_1 1 3 A_1 4.02 + 1 1 A_1 1 3 B_1 5.34 + 1 1 A_1 1 1 A'' 0.67 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..115ababd --- /dev/null +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.09 + 1 1 A_1 1 1 B_1 5.35 + 1 1 A_1 2 1 A_1 5.79 + 1 1 A_1 1 3 A_2 2.81 + 1 1 A_1 1 3 A_1 4.03 + 1 1 A_1 1 3 B_1 5.18 + 1 1 A_1 2 3 A_1 6.81 + 1 1 A_1 1 1 A'' 0.65 diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..811b79be --- /dev/null +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.14 + 1 1 A_1 1 1 B_1 5.54 + 1 1 A_1 2 1 A_1 5.9 + 1 1 A_1 1 3 A_2 2.8 + 1 1 A_1 1 3 A_1 4.05 + 1 1 A_1 1 3 B_1 5.35 + 1 1 A_1 2 3 A_1 6.82 + 1 1 A_1 1 1 A'' 0.71 diff --git a/static/data/abs/diazomethane_exp.dat b/static/data/abs/diazomethane_exp.dat new file mode 100644 index 00000000..952f5d6b --- /dev/null +++ b/static/data/abs/diazomethane_exp.dat @@ -0,0 +1,12 @@ +# Molecule : Diazomethane +# Comment : +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.14 + 1 1 A_1 2 1 A_1 5.9 diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4308ab3c --- /dev/null +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.71 + 1 1 A_1 1 1 A' 6.65 + 1 1 A_1 2 1 A' 7.63 + 1 1 A_1 3 1 A' 7.31 + 1 1 A_1 1 3 A'' 5.42 + 1 1 A_1 1 3 A' 5.83 diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8e728f8 --- /dev/null +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.66 + 1 1 A_1 1 1 A' 6.74 + 1 1 A_1 2 1 A' 7.62 + 1 1 A_1 3 1 A' 7.4 + 1 1 A_1 1 3 A'' 5.38 + 1 1 A_1 1 3 A' 5.82 diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3280ff97 --- /dev/null +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.68 + 1 1 A_1 1 1 A' 6.64 + 1 1 A_1 2 1 A' 7.62 + 1 1 A_1 3 1 A' 7.29 + 1 1 A_1 1 3 A'' 5.39 + 1 1 A_1 1 3 A' 5.81 diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b60b77f --- /dev/null +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.63 + 1 1 A_1 1 1 A' 6.74 + 1 1 A_1 3 1 A' 7.38 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..02de802d --- /dev/null +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.7 + 1 1 A_1 1 1 A' 6.67 + 1 1 A_1 2 1 A' 7.64 + 1 1 A_1 1 3 A'' 5.42 + 1 1 A_1 1 3 A' 5.82 diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e8cda51 --- /dev/null +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Formamide +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.7 + 1 1 A_1 2 1 A' 7.63 + 1 1 A_1 1 3 A'' 5.4 + 1 1 A_1 1 3 A' 5.7 diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat new file mode 100644 index 00000000..e15d23fb --- /dev/null +++ b/static/data/abs/formamide_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Formamide +# Comment : +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.8 + 1 1 A_1 1 1 A' 6.35 + 1 1 A_1 2 1 A' 7.37 + 1 1 A_1 3 1 A' 7.73 + 1 1 A_1 1 3 A'' 5.2 diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b5563d31 --- /dev/null +++ b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.89 + 1 1 A_1 1 1 B_1 5.83 + 1 1 A_1 2 1 A_2 7.05 + 1 1 A_1 1 3 A_2 3.79 + 1 1 A_1 1 3 A_1 5.62 + 1 1 A_1 1 3 B_1 5.63 + 1 1 A_1 2 3 A_2 7.01 + 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c24411fe --- /dev/null +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Ketene +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.88 + 1 1 A_1 1 1 B_1 5.96 + 1 1 A_1 2 1 A_2 7.16 + 1 1 A_1 1 3 A_2 3.78 + 1 1 A_1 1 3 A_1 5.61 + 1 1 A_1 1 3 B_1 5.76 + 1 1 A_1 2 3 A_2 7.12 + 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0fd6b69f --- /dev/null +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.88 + 1 1 A_1 1 1 B_1 5.86 + 1 1 A_1 2 1 A_2 7.09 + 1 1 A_1 1 3 A_2 3.78 + 1 1 A_1 1 3 A_1 5.61 + 1 1 A_1 1 3 B_1 5.66 + 1 1 A_1 2 3 A_2 7.05 + 1 1 A_1 1 1 A''[\mathrm{F}]0.99 diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da69eefa --- /dev/null +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.87 + 1 1 A_1 1 1 B_1 5.99 + 1 1 A_1 2 1 A_2 7.2 + 1 1 A_1 1 3 A_2 3.78 + 1 1 A_1 1 3 A_1 5.6 + 1 1 A_1 1 3 B_1 5.8 + 1 1 A_1 2 3 A_2 7.17 + 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..22a0a804 --- /dev/null +++ b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.84 + 1 1 A_1 1 1 B_1 5.88 + 1 1 A_1 2 1 A_2 7.08 + 1 1 A_1 1 3 A_2 3.79 + 1 1 A_1 1 3 A_1 5.64 + 1 1 A_1 1 3 B_1 5.68 + 1 1 A_1 2 3 A_2 7.07 + 1 1 A_1 1 1 A''[\mathrm{F}]0.96 diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ec8e85f --- /dev/null +++ b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Ketene +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.86 + 1 1 A_1 1 1 B_1 6.01 + 1 1 A_1 2 1 A_2 7.18 + 1 1 A_1 1 3 A_2 3.77 + 1 1 A_1 1 3 A_1 5.61 + 1 1 A_1 1 3 B_1 5.79 + 1 1 A_1 2 3 A_2 7.12 + 1 1 A_1 1 1 A''[\mathrm{F}]1.0 diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat new file mode 100644 index 00000000..3f471e20 --- /dev/null +++ b/static/data/abs/ketene_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Ketene +# Comment : +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A_2 3.7 + 1 1 A_1 1 1 B_1 5.86 + 1 1 A_1 1 3 A_2 3.8 + 1 1 A_1 1 3 A_1 5.0 + 1 1 A_1 1 3 B_1 5.8 diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ebfd39c6 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 2.0 + 1 1 A_1 1 1 A' 5.75 + 1 1 A_1 2 1 A' 6.2 + 1 1 A_1 1 3 A'' 1.13 + 1 1 A_1 1 3 A' 5.54 + 1 1 A_1 2 1 A'' 1.7 diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6f40c63 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Nitrosomethane +# Comment : +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 1.96 + 1 1 A_1 1 1 A' 5.76 + 1 1 A_1 2 1 A' 6.31 + 1 1 A_1 1 3 A'' 1.14 + 1 1 A_1 1 3 A' 5.51 + 1 1 A_1 2 1 A'' 1.69 diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bbcddf32 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 1.98 + 1 1 A_1 1 1 A' 5.26 + 1 1 A_1 2 1 A' 6.19 + 1 1 A_1 1 3 A'' 1.12 + 1 1 A_1 1 3 A' 5.54 + 1 1 A_1 2 1 A'' 1.69 diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1021a21f --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 1.95 + 1 1 A_1 1 1 A' 5.29 + 1 1 A_1 2 1 A' 6.3 + 1 1 A_1 1 3 A'' 1.13 + 1 1 A_1 2 1 A'' 1.66 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fa3ce689 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 1.99 + 1 1 A_1 1 1 A' 4.81 + 1 1 A_1 2 1 A' 6.29 + 1 1 A_1 1 3 A'' 1.15 + 1 1 A_1 1 3 A' 5.56 + 1 1 A_1 2 1 A'' 1.7 diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5e07a7b --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Nitrosomethane +# Comment : +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 2.0 + 1 1 A_1 1 1 A' 4.72 + 1 1 A_1 2 1 A' 6.4 + 1 1 A_1 1 3 A'' 1.16 + 1 1 A_1 1 3 A' 5.6 + 1 1 A_1 2 1 A'' 1.7 diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat new file mode 100644 index 00000000..63eb0a70 --- /dev/null +++ b/static/data/abs/nitrosomethane_exp.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 1.83