From ff248558fbd8e876a217446bacf737d26ce801d5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Feb 2020 18:25:51 +0100 Subject: [PATCH] Fix \prime --- .../data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat | 16 +++++------ static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat | 16 +++++------ .../data/abs/acrolein_CC3(FC)_6-31+G(d).dat | 16 +++++------ .../data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat | 16 +++++------ .../data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat | 16 +++++------ .../data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat | 16 +++++------ .../abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat | 16 +++++------ static/data/abs/acrolein_CC3_6-31+G(d).dat | 16 +++++------ static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat | 16 +++++------ static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat | 16 +++++------ .../abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++--- .../data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/acrolein_CCSDT_6-31+G(d).dat | 16 +++++------ .../data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat | 14 +++++----- .../data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat | 4 +-- static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat | 16 +++++------ .../data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/acrolein_FCI_6-31+G(d).dat | 8 +++--- .../data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat | 16 +++++------ .../abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 12 ++++---- .../data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat | 16 +++++------ static/data/abs/acrolein_TBE_CBS.dat | 16 +++++------ static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat | 16 +++++------ static/data/abs/acrolein_exp.dat | 6 ++-- .../cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 8 +++--- .../abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat | 8 +++--- .../cyanoformaldehyde_CC3(FC)_6-31+G(d).dat | 8 +++--- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 8 +++--- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 8 +++--- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 8 +++--- ...yanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 8 +++--- ...yanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 8 +++--- .../abs/cyanoformaldehyde_CC3_6-31+G(d).dat | 8 +++--- .../abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat | 8 +++--- .../abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat | 8 +++--- ...cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 4 +-- .../cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 4 +-- .../abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat | 8 +++--- .../cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat | 8 +++--- .../cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 +-- .../cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat | 8 +++--- .../cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 8 +++--- .../abs/cyanoformaldehyde_FCI_6-31+G(d).dat | 6 ++-- .../cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat | 8 +++--- ...anoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++--- .../cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/cyanoformaldehyde_TBE_CBS.dat | 8 +++--- .../abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/cyanoformaldehyde_exp.dat | 2 +- .../data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat | 16 +++++------ .../data/abs/imidazole_CC3(FC)_6-31+G(d).dat | 16 +++++------ .../abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat | 16 +++++------ .../abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat | 16 +++++------ .../abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat | 16 +++++------ static/data/abs/imidazole_CC3_6-31+G(d).dat | 16 +++++------ static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat | 16 +++++------ static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat | 16 +++++------ .../abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++--- .../abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/imidazole_CCSDT_6-31+G(d).dat | 16 +++++------ .../data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat | 12 ++++---- .../data/abs/imidazole_CCSD_aug-cc-pVTZ.dat | 16 +++++------ .../data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat | 16 +++++------ .../data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat | 16 +++++------ .../abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +++++------ .../abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat | 16 +++++------ static/data/abs/imidazole_TBE_CBS.dat | 16 +++++------ static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat | 16 +++++------ static/data/abs/imidazole_exp.dat | 4 +-- .../data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/propynal_CC2_aug-cc-pVTZ.dat | 8 +++--- .../data/abs/propynal_CC3(FC)_6-31+G(d).dat | 8 +++--- .../data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat | 8 +++--- .../data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat | 8 +++--- .../data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat | 8 +++--- .../abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat | 8 +++--- .../abs/propynal_CC3(Full)_aug-cc-pVQZ.dat | 8 +++--- static/data/abs/propynal_CC3_6-31+G(d).dat | 8 +++--- static/data/abs/propynal_CC3_aug-cc-pVDZ.dat | 8 +++--- static/data/abs/propynal_CC3_aug-cc-pVTZ.dat | 8 +++--- .../abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat | 4 +-- static/data/abs/propynal_CCSDT_6-31+G(d).dat | 8 +++--- .../data/abs/propynal_CCSDT_aug-cc-pVDZ.dat | 8 +++--- .../data/abs/propynal_CCSDT_aug-cc-pVTZ.dat | 4 +-- static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat | 8 +++--- .../data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/propynal_FCI_6-31+G(d).dat | 8 +++--- .../data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat | 8 +++--- .../abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++--- .../data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/propynal_TBE_CBS.dat | 8 +++--- static/data/abs/propynal_TBE_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/propynal_exp.dat | 4 +-- .../abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat | 4 +-- .../abs/thiopropynal_CC3(FC)_6-31+G(d).dat | 4 +-- .../abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat | 4 +-- .../abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat | 4 +-- .../abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat | 4 +-- .../thiopropynal_CC3(Full)_aug-cc-pVQZ.dat | 4 +-- .../data/abs/thiopropynal_CC3_6-31+G(d).dat | 4 +-- .../data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat | 4 +-- .../data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat | 4 +-- .../abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/thiopropynal_CCSDT_6-31+G(d).dat | 4 +-- .../abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat | 4 +-- .../abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat | 2 +- .../abs/thiopropynal_CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/thiopropynal_FCI_6-31+G(d).dat | 2 +- .../abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat | 4 +-- .../thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat | 4 +-- static/data/abs/thiopropynal_TBE_CBS.dat | 4 +-- .../data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat | 4 +-- static/data/abs/thiopropynal_exp.dat | 4 +-- .../data/abs/triazine_CC3(FC)_6-31+G(d).dat | 28 +++++++++---------- .../data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat | 28 +++++++++---------- .../data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat | 28 +++++++++---------- .../data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat | 28 +++++++++---------- static/data/abs/triazine_CC3_6-31+G(d).dat | 28 +++++++++---------- static/data/abs/triazine_CC3_aug-cc-pVDZ.dat | 28 +++++++++---------- static/data/abs/triazine_CC3_aug-cc-pVTZ.dat | 28 +++++++++---------- static/data/abs/triazine_CCSDT_6-31+G(d).dat | 26 ++++++++--------- .../data/abs/triazine_CCSDT_aug-cc-pVDZ.dat | 24 ++++++++-------- .../data/abs/triazine_CCSDT_aug-cc-pVTZ.dat | 16 +++++------ .../data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat | 28 +++++++++---------- static/data/abs/triazine_exp.dat | 10 +++---- .../cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 2 +- .../cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/cyanoacetylene_CC3_6-31+G(d).dat | 2 +- .../fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat | 2 +- .../fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat | 2 +- .../cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDT_6-31+G(d).dat | 2 +- .../fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_FCI_6-31+G(d).dat | 2 +- .../fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat | 2 +- .../cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanoacetylene_TBE(FC).dat | 2 +- static/data/fluo/cyanoacetylene_TBE.dat | 2 +- .../fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat | 2 +- 158 files changed, 719 insertions(+), 719 deletions(-) diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 4e2f8f53..098ac490 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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) 3.68 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index da6c2644..4768eddb 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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) 3.85 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat index e9bc8d26..01dc638d 100644 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat index cfc3b65d..a1cabb20 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat index 17291c7c..df9c42e9 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat index da7bbaaa..2ac02912 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index 96bae54b..bd7923ca 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d).dat b/static/data/abs/acrolein_CC3_6-31+G(d).dat index 9fc40159..055a58aa 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat index 7afa0b97..e8074c7c 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat index ef0d9d51..2a738ca6 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index f32d65f9..9bd5a8f2 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.80 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 4ebffb28..0249c7d9 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.78 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat index 86b2acdb..6ab524b6 100644 --- a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat index 01cb4a98..aa188e29 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.00 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat index edc43fe3..f13d0beb 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 7b3fed13..370a1137 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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) 3.91 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index 03e8fd69..a439d5d7 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %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) 3.89 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d).dat b/static/data/abs/acrolein_FCI_6-31+G(d).dat index c029d7a1..7a6406c7 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat index 2319c722..10071fdf 100644 --- a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index d10019ae..567a3b43 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %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) 3.85 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat index a653b162..f9e9258d 100644 --- a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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) 3.78 87.6 0.000 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true diff --git a/static/data/abs/acrolein_TBE_CBS.dat b/static/data/abs/acrolein_TBE_CBS.dat index 806b2702..f226365b 100644 --- a/static/data/abs/acrolein_TBE_CBS.dat +++ b/static/data/abs/acrolein_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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) 3.79 87.6 0.000 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true diff --git a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat index 81fc03ed..b03261ab 100644 --- a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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) 3.78 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat index 228ee5bc..e458a7d5 100644 --- a/static/data/abs/acrolein_exp.dat +++ b/static/data/abs/acrolein_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 4e3304f6..fed37414 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 998e87db..f920bc65 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.97 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat index 4891cf1d..67b19ee1 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 341512e8..481efc38 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 4c799b3e..5bf0fc12 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index adb41f3f..c8efba01 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index c1fd8246..7fb20934 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a393bf2b..3b411a85 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat index 3518ba81..ca78ce5a 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat index 3b78e2d9..fa6bcf04 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat index 3015369f..93724b02 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 1779b23c..04b0e214 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 3.87 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 5858d605..f49de46c 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat index 0c9a8fde..c621de78 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat index d681a78d..c5aa9d92 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat index b1a0904e..ee130cdb 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index 73ff318e..3c522e16 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.94 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 02e864cb..0259e59c 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.98 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat index a7816d3e..2f420fa5 100644 --- a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat index be662584..a67ab894 100644 --- a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e7460f05..ce15c05f 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.80 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 0e2cb21b..808ac829 100644 --- a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.81 89.8 0.001 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat index 1d2feb93..95baddc0 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.82 89.8 0.001 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat index 66efa105..33609451 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.81 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat index 213530eb..d08d6203 100644 --- a/static/data/abs/cyanoformaldehyde_exp.dat +++ b/static/data/abs/cyanoformaldehyde_exp.dat @@ -8,4 +8,4 @@ # 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'' (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index 981fcf5d..5445e4e2 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index 0829c01f..6ce707f7 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat index 785156e3..c8e8f90c 100644 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat index b6709ec1..0ab96028 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat index 34444d6a..9be8ee5d 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat index 68cde7e3..cae3c852 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3_6-31+G(d).dat b/static/data/abs/imidazole_CC3_6-31+G(d).dat index 37ba66eb..62a58a92 100644 --- a/static/data/abs/imidazole_CC3_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat index 575528ae..ca8c8d3c 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat index 9bd494d3..58a589b8 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index c1c88a96..e0b8435b 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index 46ed692d..5e509da9 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat index 064da5be..b89a57ae 100644 --- a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat index 64469585..29a7a365 100644 --- a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.56 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index 7bf03c18..0d85b213 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index 7c851f15..06389eb2 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.81 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat index e3772aeb..374384c1 100644 --- a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.93 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 93ff1c51..c9d52d04 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat index 8a8a9bfb..540f1d8f 100644 --- a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_TBE_CBS.dat b/static/data/abs/imidazole_TBE_CBS.dat index c3f05e56..16cba45b 100644 --- a/static/data/abs/imidazole_TBE_CBS.dat +++ b/static/data/abs/imidazole_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat index 937fe863..435f7af9 100644 --- a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %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{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat index 84114d81..b6cdbdd8 100644 --- a/static/data/abs/imidazole_exp.dat +++ b/static/data/abs/imidazole_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow 3s) 5.2 _ _ true - 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.4 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index 8ed37a3a..7a6ffa17 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.78 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index ffa947a2..4c60212f 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.96 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat index 9a71ef24..0df457ee 100644 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat index 91202248..d5f832ab 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat index f206e243..5f20df9b 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat index 72784693..5d123822 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat index c27edc10..cbb6262c 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 8e0c710b..4b8ef8de 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3_6-31+G(d).dat b/static/data/abs/propynal_CC3_6-31+G(d).dat index 57a26f80..dbaaeac7 100644 --- a/static/data/abs/propynal_CC3_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat index ad8a6d13..b37168e3 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat index 7389fee3..3cbe8b0a 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index 878ffbce..fc495568 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 3.86 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index d416dfde..6656ee4d 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 3.85 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/propynal_CCSDT_6-31+G(d).dat b/static/data/abs/propynal_CCSDT_6-31+G(d).dat index 91ebc4d8..bc2e2d67 100644 --- a/static/data/abs/propynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat index 1e1b9f2d..3ad57bff 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat index 8a37d87b..198d1e75 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index 0d57845b..3126af5a 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index 9dee40d8..454217d0 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.95 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/propynal_FCI_6-31+G(d).dat b/static/data/abs/propynal_FCI_6-31+G(d).dat index 7c26d3c7..a26f0784 100644 --- a/static/data/abs/propynal_FCI_6-31+G(d).dat +++ b/static/data/abs/propynal_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat index 5e1fa609..455f1494 100644 --- a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index e53834e5..f44fc51a 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.82 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat index 967da94d..95f0f181 100644 --- a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.80 89.0 0.000 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false diff --git a/static/data/abs/propynal_TBE_CBS.dat b/static/data/abs/propynal_TBE_CBS.dat index b335688f..0fef274a 100644 --- a/static/data/abs/propynal_TBE_CBS.dat +++ b/static/data/abs/propynal_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.81 89.0 0.000 false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false diff --git a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat index 3ad28561..c0890065 100644 --- a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %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) 3.80 _ _ false - 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat index 0a617eb1..d1322749 100644 --- a/static/data/abs/propynal_exp.dat +++ b/static/data/abs/propynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.24 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index ac09cecf..8dabe64e 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.08 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index 5c319dea..1b2674b3 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.20 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat index de27971b..807c3b45 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat index 94064662..5b722ae8 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat index 80c958af..ff469742 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat index 6a4133dd..19e1a717 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index a4c671b4..640043af 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.04 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat index 36cf3037..490b98cc 100644 --- a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat index 95c0cb2b..35fd035c 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat index 7257633d..be092de9 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index d7673a88..8bdce1b2 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index 0021587c..abcee944 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat index 311c5f3c..36f31e65 100644 --- a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat index ce28417e..eddbba56 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat index c1a5e351..912d94ff 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' (n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 19a477f0..42f1fc3e 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.15 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index 6ec52c81..c266167c 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.14 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat index 63ca27d9..ff7f2c37 100644 --- a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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'' (n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat index b775d7ad..243ec79a 100644 --- a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index b1bbdab6..3304be5b 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.06 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat index 6bc0af69..7a8a6f52 100644 --- a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.03 87.5 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false diff --git a/static/data/abs/thiopropynal_TBE_CBS.dat b/static/data/abs/thiopropynal_TBE_CBS.dat index 56120fb1..98c1bd35 100644 --- a/static/data/abs/thiopropynal_TBE_CBS.dat +++ b/static/data/abs/thiopropynal_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.04 87.5 0.000 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat index 546c4b70..a7683bf5 100644 --- a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %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) 2.03 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/abs/thiopropynal_exp.dat b/static/data/abs/thiopropynal_exp.dat index 7a43de46..89aef982 100644 --- a/static/data/abs/thiopropynal_exp.dat +++ b/static/data/abs/thiopropynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.82 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.64 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat index 77571de9..35a52134 100644 --- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat index adc1b69c..cd7c209d 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat index 8eb1e369..6473d738 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.23 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat index 24da6d29..b01f329d 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC3_6-31+G(d).dat b/static/data/abs/triazine_CC3_6-31+G(d).dat index 1c7d3aaa..61c1dd11 100644 --- a/static/data/abs/triazine_CC3_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3_6-31+G(d).dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat index fb46ae2f..eb225797 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat index 274cc25e..af60ffa3 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CCSDT_6-31+G(d).dat b/static/data/abs/triazine_CCSDT_6-31+G(d).dat index 28ab0bbe..32acc2b1 100644 --- a/static/data/abs/triazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/triazine_CCSDT_6-31+G(d).dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.86 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat index aa5c6704..ceab4cd3 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.80 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat index d9315a94..5d87e9f4 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.32 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat index f7f65bbd..877b975c 100644 --- a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.30 _ _ false - 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.45 _ _ false - 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.98 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat index 66da0704..5a3bb036 100644 --- a/static/data/abs/triazine_exp.dat +++ b/static/data/abs/triazine_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %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 \pi^\star) 4.59 _ _ false - 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index bad74859..183bb9b5 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 3be13a0f..48893081 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.79 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat index c3b6f6ae..8465c55b 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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'' _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index 8626cf09..41aa1e09 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index 1833c664..230d1d9f 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index 1fa59794..c76b0595 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index c342d344..2053ed4a 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat index 6796fa62..89cc99ca 100644 --- a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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'' _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat index 181f88de..2380add8 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 4e48472d..fc1f4ce9 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 394b08e7..f9fd7a23 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 57c12b14..e70a876b 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.58 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index ff783e25..9103127a 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat index 1f5e1471..724581f2 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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'' _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index 1cc0911e..c0be80d2 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat index 24a6ac16..ca794829 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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'' _ 3.72 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index d6499b6b..459b5c03 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 9fdb9ae3..25728a33 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 6c0881ff..793823b7 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.58 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index a5d51534..6daf95ed 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat index d3c04478..75dc47c6 100644 --- a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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'' _ 3.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.67 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 13d2f276..dcd6441a 100644 --- a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.59 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.59 _ _ false diff --git a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index 5c20c3d1..c13b48fe 100644 --- a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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'' _ 3.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 7acc36d2..364d1418 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE(FC).dat b/static/data/fluo/cyanoacetylene_TBE(FC).dat index 50ea730a..d0fb3614 100644 --- a/static/data/fluo/cyanoacetylene_TBE(FC).dat +++ b/static/data/fluo/cyanoacetylene_TBE(FC).dat @@ -8,4 +8,4 @@ # 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) 3.54 93.6 0.004 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE.dat b/static/data/fluo/cyanoacetylene_TBE.dat index 4c05615f..6da8b698 100644 --- a/static/data/fluo/cyanoacetylene_TBE.dat +++ b/static/data/fluo/cyanoacetylene_TBE.dat @@ -8,4 +8,4 @@ # 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) 3.54 93.6 0.004 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat index 160217c0..a80e7ca9 100644 --- a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false