From 076d9b17e6e11faa29ce2354cb8450a7c1e01e9c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 22 Sep 2020 14:56:38 +0200 Subject: [PATCH] Fix nitroxyl \pi \rightarrow 3p --- static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- 15 files changed, 15 insertions(+), 15 deletions(-) diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 2881c261..fce299f5 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.73 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.73 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.78 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index aab2a8f4..d6b120b9 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index ff55da65..6bacb407 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.50 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 2.55 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 66601d20..445b9a1c 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.72 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.72 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 71c4ac94..e2face05 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 93.2 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 92.4 0.038 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 92.4 0.038 false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index 1bab8e23..f92e6fec 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index 08e06fae..1cc479d6 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index 42d341e8..5dade8b6 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 41455e61..a335e4dc 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.76 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.85 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index bd9a9700..cdb74286 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index 3333468d..36ef1bae 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index dc012401..f0d112a8 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 7b97cd5f..4b399b47 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.08 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index 08b4882d..ec0f0de0 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index 1d2cb223..a8466a23 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false