From 14446864b5a5005ec3aa31576c3b8c077615d61a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 11 Mar 2020 10:34:19 +0100 Subject: [PATCH] Fix unsafe --- static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/formamide_CC3_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/formamide_CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_TBE_CBS.dat | 6 +++--- static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formamide_exp.dat | 6 +++--- static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 2 +- 33 files changed, 71 insertions(+), 71 deletions(-) diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index cf2571f9..3d0786dd 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index aee1ecc6..dccc8c52 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index 4af61551..8dff350d 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index 7331039d..88c2066a 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 51424a40..26ec55eb 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index f8182484..aa8c2a74 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index acf57988..1d649c64 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 02c435b4..97c49548 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index b14505fc..a546921c 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index 9229f3da..25e390e1 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 1bcc2228..9eca36f1 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 29d416f5..e04782ca 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index 25652118..d561dd6a 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index 060cc149..145ab13d 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index 6e078446..71c620ec 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 2e140cea..7976d831 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index 3b4813e4..a1312e3d 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index 3d445e8f..6c58c217 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat index c87c52f2..5249bd52 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE_CBS.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 false - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 false - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index b29fbf40..658977c3 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index d6741c06..51e572dd 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ false - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 6cfd28a4..078c8472 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 676cac04..ef8905fe 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index e5013157..10d615c4 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 890c3789..56c30a42 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index cfc4a67b..de13df1e 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index e8852b53..642ecc91 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index ce3df8aa..9706f356 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 9789bae7..44eea46b 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index c60b6f75..8684f5f0 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index baa56ec5..d236c5bb 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index bbd86751..3d368c22 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 41624c82..85779ecc 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false