From b536174991190dbf642e5b19ed92aa9d20de2f0f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 16 Dec 2019 13:50:53 +0100 Subject: [PATCH] Add files for TBE --- static/data/abs/acetaldehyde_TBE-corr.dat | 12 ++++++++++ static/data/abs/acetaldehyde_TBE.dat | 12 ++++++++++ static/data/abs/acetylene_TBE-corr.dat | 15 ++++++++++++ static/data/abs/acetylene_TBE.dat | 15 ++++++++++++ static/data/abs/ammonia_TBE-corr.dat | 15 ++++++++++++ static/data/abs/ammonia_TBE.dat | 15 ++++++++++++ static/data/abs/carbon_monoxyde_TBE-corr.dat | 21 +++++++++++++++++ static/data/abs/carbon_monoxyde_TBE.dat | 21 +++++++++++++++++ static/data/abs/cyclopropene_TBE-corr.dat | 14 +++++++++++ static/data/abs/cyclopropene_TBE.dat | 14 +++++++++++ static/data/abs/diazomethane_TBE-corr.dat | 17 ++++++++++++++ static/data/abs/diazomethane_TBE.dat | 17 ++++++++++++++ static/data/abs/dinitrogen_TBE-corr.dat | 21 +++++++++++++++++ static/data/abs/dinitrogen_TBE.dat | 21 +++++++++++++++++ static/data/abs/ethylene_TBE-corr.dat | 16 +++++++++++++ static/data/abs/ethylene_TBE.dat | 16 +++++++++++++ static/data/abs/formaldehyde_TBE-corr.dat | 23 +++++++++++++++++++ static/data/abs/formaldehyde_TBE.dat | 23 +++++++++++++++++++ static/data/abs/formamide_TBE-corr.dat | 16 +++++++++++++ static/data/abs/formamide_TBE.dat | 16 +++++++++++++ .../data/abs/hydrogen_chloride_TBE-corr.dat | 11 +++++++++ static/data/abs/hydrogen_chloride_TBE.dat | 11 +++++++++ static/data/abs/hydrogen_sulfide_TBE-corr.dat | 14 +++++++++++ static/data/abs/hydrogen_sulfide_TBE.dat | 14 +++++++++++ static/data/abs/ketene_TBE-corr.dat | 17 ++++++++++++++ static/data/abs/ketene_TBE.dat | 17 ++++++++++++++ static/data/abs/methanimine_TBE-corr.dat | 12 ++++++++++ static/data/abs/methanimine_TBE.dat | 12 ++++++++++ static/data/abs/nitrosomethane_TBE-corr.dat | 15 ++++++++++++ static/data/abs/nitrosomethane_TBE.dat | 15 ++++++++++++ .../data/abs/streptocyanine-c1_TBE-corr.dat | 12 ++++++++++ static/data/abs/streptocyanine-c1_TBE.dat | 12 ++++++++++ static/data/abs/thioformaldehyde_TBE-corr.dat | 16 +++++++++++++ static/data/abs/thioformaldehyde_TBE.dat | 16 +++++++++++++ static/data/fluo/acetylene_TBE-corr.dat | 12 ++++++++++ static/data/fluo/acetylene_TBE.dat | 12 ++++++++++ static/data/fluo/diazomethane_TBE-corr.dat | 11 +++++++++ static/data/fluo/diazomethane_TBE.dat | 11 +++++++++ static/data/fluo/formaldehyde_TBE-corr.dat | 11 +++++++++ static/data/fluo/formaldehyde_TBE.dat | 11 +++++++++ static/data/fluo/ketene_TBE-corr.dat | 11 +++++++++ static/data/fluo/ketene_TBE.dat | 11 +++++++++ static/data/fluo/nitrosomethane_TBE-corr.dat | 11 +++++++++ static/data/fluo/nitrosomethane_TBE.dat | 11 +++++++++ .../data/fluo/thioformaldehyde_TBE-corr.dat | 11 +++++++++ static/data/fluo/thioformaldehyde_TBE.dat | 11 +++++++++ 46 files changed, 668 insertions(+) create mode 100644 static/data/abs/acetaldehyde_TBE-corr.dat create mode 100644 static/data/abs/acetaldehyde_TBE.dat create mode 100644 static/data/abs/acetylene_TBE-corr.dat create mode 100644 static/data/abs/acetylene_TBE.dat create mode 100644 static/data/abs/ammonia_TBE-corr.dat create mode 100644 static/data/abs/ammonia_TBE.dat create mode 100644 static/data/abs/carbon_monoxyde_TBE-corr.dat create mode 100644 static/data/abs/carbon_monoxyde_TBE.dat create mode 100644 static/data/abs/cyclopropene_TBE-corr.dat create mode 100644 static/data/abs/cyclopropene_TBE.dat create mode 100644 static/data/abs/diazomethane_TBE-corr.dat create mode 100644 static/data/abs/diazomethane_TBE.dat create mode 100644 static/data/abs/dinitrogen_TBE-corr.dat create mode 100644 static/data/abs/dinitrogen_TBE.dat create mode 100644 static/data/abs/ethylene_TBE-corr.dat create mode 100644 static/data/abs/ethylene_TBE.dat create mode 100644 static/data/abs/formaldehyde_TBE-corr.dat create mode 100644 static/data/abs/formaldehyde_TBE.dat create mode 100644 static/data/abs/formamide_TBE-corr.dat create mode 100644 static/data/abs/formamide_TBE.dat create mode 100644 static/data/abs/hydrogen_chloride_TBE-corr.dat create mode 100644 static/data/abs/hydrogen_chloride_TBE.dat create mode 100644 static/data/abs/hydrogen_sulfide_TBE-corr.dat create mode 100644 static/data/abs/hydrogen_sulfide_TBE.dat create mode 100644 static/data/abs/ketene_TBE-corr.dat create mode 100644 static/data/abs/ketene_TBE.dat create mode 100644 static/data/abs/methanimine_TBE-corr.dat create mode 100644 static/data/abs/methanimine_TBE.dat create mode 100644 static/data/abs/nitrosomethane_TBE-corr.dat create mode 100644 static/data/abs/nitrosomethane_TBE.dat create mode 100644 static/data/abs/streptocyanine-c1_TBE-corr.dat create mode 100644 static/data/abs/streptocyanine-c1_TBE.dat create mode 100644 static/data/abs/thioformaldehyde_TBE-corr.dat create mode 100644 static/data/abs/thioformaldehyde_TBE.dat create mode 100644 static/data/fluo/acetylene_TBE-corr.dat create mode 100644 static/data/fluo/acetylene_TBE.dat create mode 100644 static/data/fluo/diazomethane_TBE-corr.dat create mode 100644 static/data/fluo/diazomethane_TBE.dat create mode 100644 static/data/fluo/formaldehyde_TBE-corr.dat create mode 100644 static/data/fluo/formaldehyde_TBE.dat create mode 100644 static/data/fluo/ketene_TBE-corr.dat create mode 100644 static/data/fluo/ketene_TBE.dat create mode 100644 static/data/fluo/nitrosomethane_TBE-corr.dat create mode 100644 static/data/fluo/nitrosomethane_TBE.dat create mode 100644 static/data/fluo/thioformaldehyde_TBE-corr.dat create mode 100644 static/data/fluo/thioformaldehyde_TBE.dat diff --git a/static/data/abs/acetaldehyde_TBE-corr.dat b/static/data/abs/acetaldehyde_TBE-corr.dat new file mode 100644 index 00000000..7aa2fc82 --- /dev/null +++ b/static/data/abs/acetaldehyde_TBE-corr.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 91.3 0.0 false + 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE.dat b/static/data/abs/acetaldehyde_TBE.dat new file mode 100644 index 00000000..2103a84d --- /dev/null +++ b/static/data/abs/acetaldehyde_TBE.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 91.3 0.0 false + 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 97.9 _ false diff --git a/static/data/abs/acetylene_TBE-corr.dat b/static/data/abs/acetylene_TBE-corr.dat new file mode 100644 index 00000000..92089f6d --- /dev/null +++ b/static/data/abs/acetylene_TBE-corr.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 96.5 _ false + 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 93.3 _ false + 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.2 _ false + 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.0 _ false + 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 98.8 _ false diff --git a/static/data/abs/acetylene_TBE.dat b/static/data/abs/acetylene_TBE.dat new file mode 100644 index 00000000..d38aaa1c --- /dev/null +++ b/static/data/abs/acetylene_TBE.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 96.5 _ false + 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 93.3 _ false + 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.2 _ false + 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.0 _ false + 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 98.8 _ false diff --git a/static/data/abs/ammonia_TBE-corr.dat b/static/data/abs/ammonia_TBE-corr.dat new file mode 100644 index 00000000..b597c396 --- /dev/null +++ b/static/data/abs/ammonia_TBE-corr.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{R};n \rightarrow 3s} 6.66 93.5 0.086 false + 1 1 A_1 1 1 E {\mathrm{R};n \rightarrow 3p} 6.66 93.7 0.006 false + 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 6.66 94.0 0.003 false + 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4s} 6.66 93.6 0.008 false + 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 3s} 6.66 98.2 _ false diff --git a/static/data/abs/ammonia_TBE.dat b/static/data/abs/ammonia_TBE.dat new file mode 100644 index 00000000..af56bcd1 --- /dev/null +++ b/static/data/abs/ammonia_TBE.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{R};n \rightarrow 3s} 6.59 93.5 0.086 false + 1 1 A_1 1 1 E {\mathrm{R};n \rightarrow 3p} 6.59 93.7 0.006 false + 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 6.59 94.0 0.003 false + 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4s} 6.59 93.6 0.008 false + 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 3s} 6.59 98.2 _ false diff --git a/static/data/abs/carbon_monoxyde_TBE-corr.dat b/static/data/abs/carbon_monoxyde_TBE-corr.dat new file mode 100644 index 00000000..249a2268 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_TBE-corr.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.48 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 93.3 _ false + 1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.48 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.48 92.9 0.2 false + 1 1 A_1 1 1 \Pi {\mathrm{R}} 8.48 92.4 0.053 false + 1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.48 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 98.7 _ false + 1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 98.4 _ false + 1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 97.5 _ false + 1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.48 98.0 _ false diff --git a/static/data/abs/carbon_monoxyde_TBE.dat b/static/data/abs/carbon_monoxyde_TBE.dat new file mode 100644 index 00000000..2dc45dee --- /dev/null +++ b/static/data/abs/carbon_monoxyde_TBE.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 93.3 _ false + 1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.49 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.49 92.9 0.2 false + 1 1 A_1 1 1 \Pi {\mathrm{R}} 8.49 92.4 0.053 false + 1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.7 _ false + 1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.4 _ false + 1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 97.5 _ false + 1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.49 98.0 _ false diff --git a/static/data/abs/cyclopropene_TBE-corr.dat b/static/data/abs/cyclopropene_TBE-corr.dat new file mode 100644 index 00000000..bbf23ba6 --- /dev/null +++ b/static/data/abs/cyclopropene_TBE-corr.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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 {\mathrm{V};\sigma \rightarrow \pi^\star}6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 6.68 95.1 0.071 false + 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 6.68 98.0 _ false + 1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}6.68 98.9 _ false diff --git a/static/data/abs/cyclopropene_TBE.dat b/static/data/abs/cyclopropene_TBE.dat new file mode 100644 index 00000000..cee27e02 --- /dev/null +++ b/static/data/abs/cyclopropene_TBE.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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 {\mathrm{V};\sigma \rightarrow \pi^\star}_ 92.8 0.001 false + 1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 95.1 0.071 false + 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.0 _ false + 1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}_ 98.9 _ false diff --git a/static/data/abs/diazomethane_TBE-corr.dat b/static/data/abs/diazomethane_TBE-corr.dat new file mode 100644 index 00000000..2e239e95 --- /dev/null +++ b/static/data/abs/diazomethane_TBE-corr.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 90.1 _ false + 1 1 A_1 1 1 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.13 93.8 0.002 false + 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 91.4 0.21 false + 1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 97.7 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 98.6 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.13 98.0 _ false + 1 1 A_1 1 3 A_1 {\mathrm{R};\pi \rightarrow 3p} 3.13 98.5 _ false diff --git a/static/data/abs/diazomethane_TBE.dat b/static/data/abs/diazomethane_TBE.dat new file mode 100644 index 00000000..b6b9b3d0 --- /dev/null +++ b/static/data/abs/diazomethane_TBE.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 90.1 _ false + 1 1 A_1 1 1 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.14 93.8 0.002 false + 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 91.4 0.21 false + 1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 97.7 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 98.6 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.14 98.0 _ false + 1 1 A_1 1 3 A_1 {\mathrm{R};\pi \rightarrow 3p} 3.14 98.5 _ false diff --git a/static/data/abs/dinitrogen_TBE-corr.dat b/static/data/abs/dinitrogen_TBE-corr.dat new file mode 100644 index 00000000..235629b3 --- /dev/null +++ b/static/data/abs/dinitrogen_TBE-corr.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.33 92.6 _ false + 1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 97.2 _ false + 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 95.9 0.0 false + 1 1 A_1 1 1 \Sigma_g^+ {\mathrm{R}} 9.33 92.2 _ false + 1 1 A_1 1 1 \Pi_u {\mathrm{R}} 9.33 82.9 0.229 false + 1 1 A_1 1 1 \Sigma_u^+ {\mathrm{R}} 9.33 92.8 0.296 false + 1 1 A_1 2 1 \Pi_u {\mathrm{R}} 9.33 87.4 0.0 false + 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 99.3 _ false + 1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.33 98.4 _ false + 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 99.3 _ false + 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 98.8 _ false diff --git a/static/data/abs/dinitrogen_TBE.dat b/static/data/abs/dinitrogen_TBE.dat new file mode 100644 index 00000000..7d4c9ac5 --- /dev/null +++ b/static/data/abs/dinitrogen_TBE.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.34 92.6 _ false + 1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 97.2 _ false + 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 95.9 0.0 false + 1 1 A_1 1 1 \Sigma_g^+ {\mathrm{R}} 9.34 92.2 _ false + 1 1 A_1 1 1 \Pi_u {\mathrm{R}} 9.34 82.9 0.229 false + 1 1 A_1 1 1 \Sigma_u^+ {\mathrm{R}} 9.34 92.8 0.296 false + 1 1 A_1 2 1 \Pi_u {\mathrm{R}} 9.34 87.4 0.0 false + 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 99.3 _ false + 1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.34 98.4 _ false + 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 99.3 _ false + 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 98.8 _ false diff --git a/static/data/abs/ethylene_TBE-corr.dat b/static/data/abs/ethylene_TBE-corr.dat new file mode 100644 index 00000000..476570c2 --- /dev/null +++ b/static/data/abs/ethylene_TBE-corr.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.44 95.1 0.078 false + 1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.44 95.8 0.346 false + 1 1 A_1 1 1 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.44 95.3 _ false + 1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.44 99.1 _ false + 1 1 A_1 1 3 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.44 98.5 _ false + 1 1 A_1 1 3 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.44 98.4 _ false diff --git a/static/data/abs/ethylene_TBE.dat b/static/data/abs/ethylene_TBE.dat new file mode 100644 index 00000000..c0f32ace --- /dev/null +++ b/static/data/abs/ethylene_TBE.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.4 95.1 0.078 false + 1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.4 95.8 0.346 false + 1 1 A_1 1 1 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.4 95.3 _ false + 1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.4 99.1 _ false + 1 1 A_1 1 3 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.4 98.5 _ false + 1 1 A_1 1 3 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.4 98.4 _ false diff --git a/static/data/abs/formaldehyde_TBE-corr.dat b/static/data/abs/formaldehyde_TBE-corr.dat new file mode 100644 index 00000000..f55e9deb --- /dev/null +++ b/static/data/abs/formaldehyde_TBE-corr.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V}; n \rightarrow \pi^\star} 3.97 91.5 _ false + 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3s} 3.97 91.7 0.021 false + 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3p} 3.97 92.4 0.037 false + 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 3.97 91.9 0.052 false + 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3p} 3.97 91.7 _ false + 1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}3.97 90.8 0.001 false + 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.97 90.4 0.135 false + 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.97 98.1 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.97 99.0 _ false + 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3s} 3.97 97.1 _ false + 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3p} 3.97 97.4 _ false + 1 1 A_1 1 3 A_1 {\mathrm{R};n \rightarrow 3p} 3.97 97.2 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3d} 3.97 97.9 _ false diff --git a/static/data/abs/formaldehyde_TBE.dat b/static/data/abs/formaldehyde_TBE.dat new file mode 100644 index 00000000..7dc32d82 --- /dev/null +++ b/static/data/abs/formaldehyde_TBE.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V}; n \rightarrow \pi^\star} 3.98 91.5 _ false + 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3s} 3.98 91.7 0.021 false + 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3p} 3.98 92.4 0.037 false + 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 3.98 91.9 0.052 false + 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3p} 3.98 91.7 _ false + 1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}3.98 90.8 0.001 false + 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.98 90.4 0.135 false + 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.98 98.1 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.98 99.0 _ false + 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3s} 3.98 97.1 _ false + 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3p} 3.98 97.4 _ false + 1 1 A_1 1 3 A_1 {\mathrm{R};n \rightarrow 3p} 3.98 97.2 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3d} 3.98 97.9 _ false diff --git a/static/data/abs/formamide_TBE-corr.dat b/static/data/abs/formamide_TBE-corr.dat new file mode 100644 index 00000000..a4265a49 --- /dev/null +++ b/static/data/abs/formamide_TBE-corr.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 5.63 90.8 0.0 false + 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s} 5.63 88.6 0.001 false + 1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pi^\star} 5.63 89.3 0.251 false + 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3p} 5.63 89.6 0.111 false + 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 5.63 97.7 _ false + 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} 5.63 98.2 _ false diff --git a/static/data/abs/formamide_TBE.dat b/static/data/abs/formamide_TBE.dat new file mode 100644 index 00000000..72943bdd --- /dev/null +++ b/static/data/abs/formamide_TBE.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 90.8 0.0 false + 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s} _ 88.6 0.001 false + 1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 89.3 0.251 false + 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3p} _ 89.6 0.111 false + 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 97.7 _ false + 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.2 _ false diff --git a/static/data/abs/hydrogen_chloride_TBE-corr.dat b/static/data/abs/hydrogen_chloride_TBE-corr.dat new file mode 100644 index 00000000..f8e802a9 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE-corr.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi {\mathrm{CT}} 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE.dat b/static/data/abs/hydrogen_chloride_TBE.dat new file mode 100644 index 00000000..fbaab74f --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi {\mathrm{CT}} 7.84 94.3 0.056 false diff --git a/static/data/abs/hydrogen_sulfide_TBE-corr.dat b/static/data/abs/hydrogen_sulfide_TBE-corr.dat new file mode 100644 index 00000000..198e4d8c --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_TBE-corr.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{R};n \rightarrow 4p} 6.1 94.6 _ false + 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 4s} 6.1 94.3 0.063 false + 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 4p} 6.1 98.7 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 4s} 6.1 98.4 _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE.dat b/static/data/abs/hydrogen_sulfide_TBE.dat new file mode 100644 index 00000000..c8453fe4 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_TBE.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{R};n \rightarrow 4p} 6.18 94.6 _ false + 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 4s} 6.18 94.3 0.063 false + 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 4p} 6.18 98.7 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 4s} 6.18 98.4 _ false diff --git a/static/data/abs/ketene_TBE-corr.dat b/static/data/abs/ketene_TBE-corr.dat new file mode 100644 index 00000000..bb5434ca --- /dev/null +++ b/static/data/abs/ketene_TBE-corr.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 93.9 0.035 false + 1 1 A_1 1 1 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false + 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.86 91.0 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 98.6 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 98.1 _ false + 1 1 A_1 1 3 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false diff --git a/static/data/abs/ketene_TBE.dat b/static/data/abs/ketene_TBE.dat new file mode 100644 index 00000000..12eab147 --- /dev/null +++ b/static/data/abs/ketene_TBE.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 93.9 0.035 false + 1 1 A_1 1 1 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false + 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.86 91.0 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 98.6 _ false + 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 98.1 _ false + 1 1 A_1 1 3 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false diff --git a/static/data/abs/methanimine_TBE-corr.dat b/static/data/abs/methanimine_TBE-corr.dat new file mode 100644 index 00000000..5b98feee --- /dev/null +++ b/static/data/abs/methanimine_TBE-corr.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.21 90.7 0.003 false + 1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.21 98.1 _ false diff --git a/static/data/abs/methanimine_TBE.dat b/static/data/abs/methanimine_TBE.dat new file mode 100644 index 00000000..27708e43 --- /dev/null +++ b/static/data/abs/methanimine_TBE.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.23 90.7 0.003 false + 1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.23 98.1 _ false diff --git a/static/data/abs/nitrosomethane_TBE-corr.dat b/static/data/abs/nitrosomethane_TBE-corr.dat new file mode 100644 index 00000000..d554627c --- /dev/null +++ b/static/data/abs/nitrosomethane_TBE-corr.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.95 93.0 0.0 false + 1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star}1.95 2.5 0.0 false + 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s/3p} 1.95 90.8 0.006 false + 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.95 98.4 _ false + 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} 1.95 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE.dat b/static/data/abs/nitrosomethane_TBE.dat new file mode 100644 index 00000000..14f8714d --- /dev/null +++ b/static/data/abs/nitrosomethane_TBE.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 93.0 0.0 false + 1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star}_ 2.5 0.0 false + 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s/3p} _ 90.8 0.006 false + 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 98.4 _ false + 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.9 _ false diff --git a/static/data/abs/streptocyanine-c1_TBE-corr.dat b/static/data/abs/streptocyanine-c1_TBE-corr.dat new file mode 100644 index 00000000..8fa271f3 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_TBE-corr.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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 {\mathrm{V};\pi \rightarrow \pi^\star} 7.12 88.7 0.347 false + 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 7.12 98.3 _ false diff --git a/static/data/abs/streptocyanine-c1_TBE.dat b/static/data/abs/streptocyanine-c1_TBE.dat new file mode 100644 index 00000000..782ad1c8 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_TBE.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (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 {\mathrm{V};\pi \rightarrow \pi^\star} _ 88.7 0.347 false + 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.3 _ false diff --git a/static/data/abs/thioformaldehyde_TBE-corr.dat b/static/data/abs/thioformaldehyde_TBE-corr.dat new file mode 100644 index 00000000..a6d5bfb0 --- /dev/null +++ b/static/data/abs/thioformaldehyde_TBE-corr.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V};n \rightarrow \pi^\star} 2.2 89.3 _ false + 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 92.3 0.012 false + 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 90.8 0.178 false + 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.2 97.7 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 98.9 _ false + 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_TBE.dat b/static/data/abs/thioformaldehyde_TBE.dat new file mode 100644 index 00000000..cb1d4333 --- /dev/null +++ b/static/data/abs/thioformaldehyde_TBE.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %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 {\mathrm{V};n \rightarrow \pi^\star} 2.22 89.3 _ false + 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.22 92.3 0.012 false + 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.22 90.8 0.178 false + 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.22 97.7 _ false + 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.22 98.9 _ false + 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.22 97.6 _ false diff --git a/static/data/fluo/acetylene_TBE-corr.dat b/static/data/fluo/acetylene_TBE-corr.dat new file mode 100644 index 00000000..fad86c96 --- /dev/null +++ b/static/data/fluo/acetylene_TBE-corr.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_u {\mathrm{V};\pi \rightarrow \pi^\star} 3.63 95.6 _ false + 1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.63 95.5 _ false diff --git a/static/data/fluo/acetylene_TBE.dat b/static/data/fluo/acetylene_TBE.dat new file mode 100644 index 00000000..daf59972 --- /dev/null +++ b/static/data/fluo/acetylene_TBE.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_u {\mathrm{V};\pi \rightarrow \pi^\star} 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.64 95.5 _ false diff --git a/static/data/fluo/diazomethane_TBE-corr.dat b/static/data/fluo/diazomethane_TBE-corr.dat new file mode 100644 index 00000000..1079360d --- /dev/null +++ b/static/data/fluo/diazomethane_TBE-corr.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 0.7 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE.dat b/static/data/fluo/diazomethane_TBE.dat new file mode 100644 index 00000000..fa027d74 --- /dev/null +++ b/static/data/fluo/diazomethane_TBE.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 0.71 87.4 _ false diff --git a/static/data/fluo/formaldehyde_TBE-corr.dat b/static/data/fluo/formaldehyde_TBE-corr.dat new file mode 100644 index 00000000..a88206ba --- /dev/null +++ b/static/data/fluo/formaldehyde_TBE-corr.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 2.8 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE.dat b/static/data/fluo/formaldehyde_TBE.dat new file mode 100644 index 00000000..34d20ecb --- /dev/null +++ b/static/data/fluo/formaldehyde_TBE.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 2.8 87.8 _ false diff --git a/static/data/fluo/ketene_TBE-corr.dat b/static/data/fluo/ketene_TBE-corr.dat new file mode 100644 index 00000000..c24e95b6 --- /dev/null +++ b/static/data/fluo/ketene_TBE-corr.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 1.0 87.9 _ false diff --git a/static/data/fluo/ketene_TBE.dat b/static/data/fluo/ketene_TBE.dat new file mode 100644 index 00000000..d57af717 --- /dev/null +++ b/static/data/fluo/ketene_TBE.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 1.0 87.9 _ false diff --git a/static/data/fluo/nitrosomethane_TBE-corr.dat b/static/data/fluo/nitrosomethane_TBE-corr.dat new file mode 100644 index 00000000..42a69e6a --- /dev/null +++ b/static/data/fluo/nitrosomethane_TBE-corr.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE.dat b/static/data/fluo/nitrosomethane_TBE.dat new file mode 100644 index 00000000..69d6bab1 --- /dev/null +++ b/static/data/fluo/nitrosomethane_TBE.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 92.7 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE-corr.dat b/static/data/fluo/thioformaldehyde_TBE-corr.dat new file mode 100644 index 00000000..c8c221ab --- /dev/null +++ b/static/data/fluo/thioformaldehyde_TBE-corr.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 1.94 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE.dat b/static/data/fluo/thioformaldehyde_TBE.dat new file mode 100644 index 00000000..672a0c34 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_TBE.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 1.95 87.2 _ false