From 72c81981e80b8fc91aaaf7b67fbb30b8163332bf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 26 Aug 2020 12:55:05 +0200 Subject: [PATCH] Fix f of diazomethane 1 ^1B_1 (thanks Denis) --- docs/examples/tbe.tex | 2 +- static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_TBE_CBS.dat | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/examples/tbe.tex b/docs/examples/tbe.tex index 661a8363..9015e4f3 100644 --- a/docs/examples/tbe.tex +++ b/docs/examples/tbe.tex @@ -73,7 +73,7 @@ &$^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.0 &4.38 & {\exCI}/AVTZ &AVQZ & 4.38 \\ &$^3B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & &98.9 &6.45 & & & 6.45 \\ Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &90.1 &3.14 &{\exCI}/AVTZ & dAVQZ &3.13 \\ - &$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.002 &93.8 &5.54 & & &5.59 \\ + &$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.016 &93.8 &5.54 & & &5.59 \\ &$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.210 &91.4 &5.90 & & & 5.89 \\ &$^3A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &97.7 &2.79$^a$ & {\exCI}/AVDZ & dAVQZ &2.80 \\ &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\ diff --git a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 90190cc0..fc20b00d 100644 --- a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_TBE(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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.016 false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false diff --git a/static/data/abs/diazomethane_TBE_CBS.dat b/static/data/abs/diazomethane_TBE_CBS.dat index 051ca9ad..d5c3cb48 100644 --- a/static/data/abs/diazomethane_TBE_CBS.dat +++ b/static/data/abs/diazomethane_TBE_CBS.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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.016 false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false