From b9110a694c3d93589003511604c3f5d27cb1558c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 14 Jan 2020 14:09:51 +0100 Subject: [PATCH] Fix transition for thioformaldehyde --- static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_TBE(FC).dat | 2 +- static/data/abs/thioformaldehyde_TBE_cbs.dat | 2 +- static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_exp.dat | 2 +- 27 files changed, 27 insertions(+), 27 deletions(-) diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 19e19a71..787e0a72 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index ac6f69d1..2bfd83a7 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat index c41de611..16b96244 100644 --- a/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC(3)_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat index fbb06d3c..45b44267 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 15ce85de..d4566311 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # 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) 2.27 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 07aa5c62..5c92127c 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # 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) 2.23 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 3790877b..d91b3a99 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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) 2.23 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index c9b086f7..e880c266 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # 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) 2.23 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index f8010857..d445ae04 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -10,7 +10,7 @@ # 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) 2.21 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 9e97be81..a6deba13 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # 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) 2.21 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 54c9bb4f..c71d05a6 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # 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) 2.21 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 3902803d..ae12065a 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # 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) 2.27 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat index d08ab351..496777c4 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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) 2.23 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 0e875579..26d56505 100644 --- a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 22b809e5..818a97e7 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # 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) 2.26 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.82 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.65 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 08052d9c..6c4f1e1a 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index e2a85e1b..4feed1bc 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # 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) 2.25 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.6 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.6 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index d4d02896..50323e33 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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) 2.21 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.89 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index ff04d5a3..46c4049b 100644 --- a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index a46dfe62..b11e1692 100644 --- a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 307dc29b..3aebf75d 100644 --- a/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat index 4644b1cd..d53f3f50 100644 --- a/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_TBE(FC).dat b/static/data/abs/thioformaldehyde_TBE(FC).dat index 8fbde9a4..a49b23ab 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC).dat +++ b/static/data/abs/thioformaldehyde_TBE(FC).dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_TBE_cbs.dat b/static/data/abs/thioformaldehyde_TBE_cbs.dat index b53f8a37..5075f2c0 100644 --- a/static/data/abs/thioformaldehyde_TBE_cbs.dat +++ b/static/data/abs/thioformaldehyde_TBE_cbs.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat index 837b1869..4318dff6 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # 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) 2.26 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.83 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat index c8b7b016..b45cc73d 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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) 2.22 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat index 3f789f38..4adf9230 100644 --- a/static/data/abs/thioformaldehyde_exp.dat +++ b/static/data/abs/thioformaldehyde_exp.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.85 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.28 _ _ false