almost done
This commit is contained in:
parent
c6a36fc8f7
commit
be43c0dc56
117
Data/toto.dat
117
Data/toto.dat
|
|
@ -1,23 +1,94 @@
|
|||
4
|
||||
7
|
||||
1063
|
||||
2648
|
||||
6743
|
||||
20241
|
||||
60135
|
||||
177250
|
||||
500743
|
||||
-184.59043925 -184.38621174 -184.37326108 -184.37326108
|
||||
-184.69322898 -184.48110579 -184.46724945 -184.44731006
|
||||
-184.78856587 -184.52796476 -184.51501562 -184.47701944
|
||||
-184.92393465 -184.59420025 -184.58102076 -184.53705391
|
||||
-185.02083769 -184.65521202 -184.64058296 -184.63707080
|
||||
-185.04292447 -184.73392903 -184.72585293 -184.71129702
|
||||
-185.06307370 -184.79110500 -184.77625129 -184.76663705
|
||||
-185.29944861 0.00000000 -184.88910638 0.00000000 -184.87542912 0.00000000 -184.87395671 0.00000000
|
||||
-185.19062746 0.00000729 -184.84533515 0.00009809 -184.83431021 0.00009421 -184.83918660 0.00027199
|
||||
-185.15642899 0.00003688 -184.83499869 0.00038856 -184.82310014 0.00034151 -184.82981175 0.00066503
|
||||
-185.14267959 0.00012733 -184.82802814 0.00037912 -184.81496108 0.00045611 -184.81784861 0.00048381
|
||||
-185.14682783 0.00019924 -184.82700455 0.00000000 -184.80981431 0.00032849 -184.80979131 0.00030742
|
||||
-185.14880541 0.00031195 -184.81136397 0.00000000 -184.82532450 0.00000000 -184.80864325 0.00000000
|
||||
-185.15100192 0.00016309 -184.83002917 0.00000000 -184.81340924 0.00000000 -184.81286019 0.00000000
|
||||
2
|
||||
23
|
||||
118405
|
||||
320468
|
||||
762342
|
||||
1921579
|
||||
1921579
|
||||
4979513
|
||||
12236702
|
||||
15393
|
||||
37169
|
||||
89494
|
||||
214901
|
||||
506386
|
||||
15393
|
||||
37169
|
||||
89533
|
||||
214888
|
||||
515869
|
||||
1226488
|
||||
2894029
|
||||
6890221
|
||||
16390882
|
||||
38900332
|
||||
92012640
|
||||
-551.64952477 -551.16451267 -551.13814882
|
||||
-551.65729347 -551.39135059 -551.37749856
|
||||
-551.66201024 -551.41918538 -551.40111589
|
||||
-551.66588687 -551.42946306 -551.41434711
|
||||
-551.66588687 -551.42946306 -551.41434712
|
||||
-551.84329515 -551.59954304 -551.59109326
|
||||
-551.87551181 -551.63244489 -551.61743575
|
||||
-551.45316922 -551.12762987
|
||||
-551.62982008 -551.37207445
|
||||
-551.70224333 -551.48325875
|
||||
-551.76652666 -551.55734202
|
||||
-551.82749043 -551.60079410
|
||||
-551.45316922 -551.12762987
|
||||
-551.62982008 -551.37207445
|
||||
-551.70219769 -551.48345323
|
||||
-551.76651466 -551.55736159
|
||||
-551.82511629 -551.59823201
|
||||
-551.85884097 -551.62311931
|
||||
-551.87327385 -551.64000655
|
||||
-551.88128947 -551.65262492
|
||||
-551.88738967 -551.66326845
|
||||
-551.89355549 -551.67243464
|
||||
-551.90420110 -551.68304364
|
||||
-551.71485476 0.00013684 -551.51963245 0.00012360 -551.51162094 0.00012593
|
||||
-551.71530594 0.00008488 -551.48994105 0.00019650 -551.47227672 0.00001742
|
||||
-551.71568723 0.00000101 -551.49213004 0.00001309 -551.47370729 0.00001351
|
||||
-551.71593150 0.00000081 -551.49297418 0.00000787 -551.47461338 0.00000849
|
||||
-551.98699347 0.00001081 -551.76905269 0.00005977 -551.75499152 0.00002769
|
||||
-551.97497435 0.00001696 -551.75634104 0.00004199 -551.73984970 0.00004036
|
||||
-551.97904926 0.00005914 -551.75997081 0.00013109 -551.74287615 0.00009820
|
||||
-552.02579963 0.00026653 -551.86351599 0.00008627
|
||||
-551.97480320 0.00047282 -551.75863730 0.00087961
|
||||
-551.96706946 0.00060398 -551.74479360 0.00042970
|
||||
-551.96774882 0.00000182 -551.74374667 0.00002715
|
||||
-551.96995779 0.00000735 -551.74768351 0.00004533
|
||||
-552.02579963 0.00026653 -551.86348684 0.00012206
|
||||
-551.97480345 0.00047286 -551.75883295 0.00045819
|
||||
-551.96822545 0.00070132 -551.74481798 0.00041866
|
||||
-551.96751604 0.00025880 -551.74400920 0.00031120
|
||||
-551.96968918 0.00000336 -551.74741115 0.00000737
|
||||
-551.97335372 0.00000200 -551.75272032 0.00000909
|
||||
-551.97536495 0.00000525 -551.75700723 0.00001359
|
||||
-551.97640658 0.00000416 -551.75960458 0.00001927
|
||||
-551.97718058 0.00002129 -551.76154342 0.00007270
|
||||
-551.97811439 0.00006032 -551.76304110 0.00011099
|
||||
-551.97956111 0.00010370 -551.76473695 0.00014191
|
||||
-551.71360905 0.00013423 -551.46282453 0.00010383 -551.44673818 0.00010405
|
||||
-551.71437503 0.00008352 -551.48641834 0.00018948 -551.46903314 0.00001682
|
||||
-551.71490771 0.00000100 -551.49039031 0.00001278 -551.47193446 0.00001318
|
||||
-551.71526362 0.00000080 -551.49168679 0.00000771 -551.47347486 0.00000833
|
||||
-551.95906010 0.00000987 -551.73674451 0.00005409 -551.72219572 0.00002502
|
||||
-551.97105372 0.00001646 -551.75034339 0.00004038 -551.73448019 0.00003891
|
||||
-551.97684475 0.00005788 -551.75627242 0.00012728 -551.73928154 0.00009539
|
||||
-551.92154539 0.00021801 -551.67590161 0.00006427
|
||||
-551.94198490 0.00042784 -551.71550753 0.00078147
|
||||
-551.94893483 0.00056263 -551.72682921 0.00040018
|
||||
-551.95798117 0.00000173 -551.73532734 0.00002593
|
||||
-551.96546063 0.00000712 -551.74278499 0.00004382
|
||||
-551.92154539 0.00021801 -551.67588693 0.00009094
|
||||
-551.94198512 0.00042788 -551.71565274 0.00040704
|
||||
-551.94993886 0.00065311 -551.72687629 0.00038992
|
||||
-551.95776382 0.00024624 -551.73557972 0.00029715
|
||||
-551.96502378 0.00000326 -551.74232803 0.00000711
|
||||
-551.97063493 0.00000195 -551.74906641 0.00000883
|
||||
-551.97328549 0.00000514 -551.75413688 0.00001325
|
||||
-551.97464114 0.00000408 -551.75727312 0.00001885
|
||||
-551.97563505 0.00002093 -551.75962641 0.00007129
|
||||
-551.97669698 0.00010328 -551.76129567 0.00014368
|
||||
-551.97851606 0.00010227 -551.76347123 0.00013971
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
\documentclass[journal=jctcce,manuscript=article,layout=traditional]{achemso}
|
||||
\documentclass[journal=jctcce,manuscript=article]{achemso}
|
||||
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,hyperref,multirow,amsmath,amssymb,amsfonts,physics,float,lscape,soul,rotating,longtable}
|
||||
\usepackage[version=4]{mhchem}
|
||||
|
||||
|
|
@ -81,7 +81,7 @@
|
|||
\newcommand{\CEISAM}{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France}
|
||||
\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
|
||||
|
||||
\title{Highly-Accurate Reference Excitation Energies and Benchmarks: Medium Size Molecules\\Supporting Information}
|
||||
\title{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules\\Supporting Information}
|
||||
|
||||
\author{Pierre-Fran{\c c}ois Loos}
|
||||
\email{loos@irsamc.ups-tlse.fr}
|
||||
|
|
@ -187,7 +187,7 @@ $^1B_2 (\pi \rightarrow \pi^\star)$ &4.38 &4.32 &4.31 &4.31 &4.31& 4.31& 4.32
|
|||
$^1B_1 (\pi \rightarrow 3s)$ &5.65 &5.35 &5.44 &5.47 &5.48& 5.46& 5.47\\% 5Z: 5.47
|
||||
$^1A_2 (\pi \rightarrow 3p)$ &5.97 &5.86 &5.95 &5.98 &5.99& 5.96& \hl{xxx}\\ %N122
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ &6.17 &6.15 &6.13 &6.09 &6.10& 5.98& 6.04\\%<= Stong mixing 5Z: 6.04 <= A italusŽ dans la liste des TBE ?
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &3.50 &3.49 &3.50 &3.50 &3.50& 3.50& \hl{xxx}\\ %N122
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &3.50 &3.49 &3.50 &3.50 &3.50& 3.50& 3.50\\ %N122
|
||||
$^3A_1 (\pi \rightarrow \pi^\star)$ &4.74 &4.74 &4.74 &4.75 &4.74& 4.74& 4.75\\% 5Z: 4.75
|
||||
\hline
|
||||
\end{tabular}
|
||||
|
|
@ -239,9 +239,9 @@ $^3B_g (\pi \rightarrow 3s)$ &6.46 &6.20 &6.28 &6.30 &6.31\\
|
|||
& \multicolumn{6}{c}{Glyoxal} \\
|
||||
\hline
|
||||
$^1A_u (n \rightarrow \pi^\star)$ &2.94 &2.90 &2.88 &2.88 &2.87& 2.88& 2.88\\
|
||||
$^1B_g (n \rightarrow \pi^\star)$ &4.34 &4.30 &4.27 &4.27 &4.27& 4.27& \\
|
||||
$^1B_g (n \rightarrow \pi^\star)$ &4.34 &4.30 &4.27 &4.27 &4.27& 4.27& \\%~4.28
|
||||
$^1A_g (n,n \rightarrow \pi^\star,\pi^\star)$&6.74 &6.70 &6.76 &6.76 &6.74& 6.76& 6.75 \\
|
||||
$^1B_g (n \rightarrow \pi^\star)$ &6.81 &6.59 &6.58 &6.59 &6.58& 6.58& \\
|
||||
$^1B_g (n \rightarrow \pi^\star)$ &6.81 &6.59 &6.58 &6.59 &6.58& 6.58& 6.59 \\
|
||||
$^1B_u (n \rightarrow3p)$ &7.72 &7.55 &7.67 &7.72 &7.73& 7.72& 7.74\\
|
||||
$^3A_u (n \rightarrow \pi^\star)$ &2.55 &2.49 &2.49 &2.49 &2.49& 2.49& 2.50\\
|
||||
$^3B_g (n \rightarrow \pi^\star)$ &3.97 &3.91 &3.90 &3.91 &3.90& 3.91& \\
|
||||
|
|
@ -301,7 +301,7 @@ $^3A' (\pi \rightarrow \pi^\star)$ &4.46 &4.40 &4.43 &4.44 &4.43 &4.44\\
|
|||
\hline
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ &2.58 &2.59 &2.55 &2.56 &\\
|
||||
$^1B_2 (n \rightarrow 4s)$ &5.65 &5.44 &5.55 &5.60 &\\
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ &6.09 &5.97 &5.90 &5.88 &\\
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ &6.09 &5.97 &5.90 &5.88 &5.87\\
|
||||
$^1B_2 (n \rightarrow 4p)$ &6.59 &6.45 &6.51 &6.52 &\\
|
||||
$^1A_1 (n \rightarrow 4p)$ &6.95 &6.54 &6.61 &6.64 &6.64\\
|
||||
$^3A_2 (n \rightarrow \pi^\star)$ &2.36 &2.36 &2.34 &2.35 &\\
|
||||
|
|
@ -468,9 +468,9 @@ $^1B_{2g} (n \rightarrow \pi^\star)$ & 5.86 &5.78 &5.71 &5.71\\
|
|||
$^1A_{g} (n \rightarrow 3s)$ & 6.74 &6.54 &6.66 &6.70& 6.71\\
|
||||
$^1B_{1g} (n \rightarrow \pi^\star)$ & 6.87 &6.75 &6.73 &6.73\\
|
||||
$^1B_{1u} (\pi \rightarrow \pi^\star)$ & 7.10 &6.92 &6.86 &6.85& 6.85\\
|
||||
$^1B_{1g} (n \rightarrow 3p)$ & 7.36 &7.13 &7.20 &7.23\\
|
||||
$^1B_{1g} (\pi \rightarrow 3s)$ & 7.36 &7.13 &7.20 &7.23\\
|
||||
$^1B_{2u} (n \rightarrow 3p)$ & 7.39 &7.14 &7.25 &7.29\\
|
||||
$^1B_{1u} (\pi \rightarrow 3s)$ & 7.56 &7.38 &7.45 &7.48& 7.49\\
|
||||
$^1B_{1u} (n \rightarrow 3p)$ & 7.56 &7.38 &7.45 &7.48& 7.49\\
|
||||
$^1B_{1u} (\pi \rightarrow \pi^\star)$ & 8.19 &7.99 &7.94 &7.93& 7.93\\
|
||||
$^3B_{3u} (n \rightarrow \pi^\star)$ & 3.68 &3.60 &3.59 &3.59\\
|
||||
$^3B_{1u} (\pi \rightarrow \pi^\star)$ & 4.39 &4.40 &4.39 &4.40& 4.39\\
|
||||
|
|
@ -524,13 +524,13 @@ FC stands for frozen core. All values are in eV.}
|
|||
$^1B_1 (n \rightarrow \pi^\star)$ &3.95 &3.86 &3.83 &\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ &4.49 &4.39 &4.37 &\\
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ &5.36 &5.33 &5.29 &5.29\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ &5.88 &5.80 &5.74 &\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ &5.88 &5.80 &5.74 &5.74\\
|
||||
$^1B_2 (n \rightarrow 3s)$ &6.26 &6.06 &6.17 &\\
|
||||
$^1B_1 (n \rightarrow \pi^\star)$ &6.51 &6.41 &6.37 &\\
|
||||
$^1B_2 (\pi \rightarrow \pi^\star)$ &6.96 &6.79 &6.74 &\\
|
||||
$^3B_1 (n \rightarrow \pi^\star)$ &3.27 &3.20 &3.19 &3.20\\
|
||||
$^3A_2 (n \rightarrow \pi^\star)$ &4.19 &4.11 &4.11 &\\
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &4.39 &4.39 &4.38 &\\
|
||||
$^3A_2 (n \rightarrow \pi^\star)$ &4.19 &4.11 &4.11 &4.12\\
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &4.39 &4.39 &4.38 &4.39\\
|
||||
$^3A_1 (\pi \rightarrow \pi^\star)$ &4.93 &4.87 &4.83 &4.82\\
|
||||
\hline
|
||||
& \multicolumn{4}{c}{Pyridine} \\
|
||||
|
|
@ -540,16 +540,16 @@ $^1B_2 (\pi \rightarrow \pi^\star)$ &5.23 &5.21 &5.17\\
|
|||
$^1A_2 (n \rightarrow \pi^\star)$ &5.55 &5.41 &5.40\\
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ &6.84 &6.64 &6.63\\
|
||||
$^1A_1 (n \rightarrow 3s)$ &6.92 &6.71 &6.76\\
|
||||
$^1A_2 (\pi \rightarrow 3s)$ &6.98 &6.74 &6.81\\
|
||||
$^1B_2 (\pi \rightarrow \pi^\star)$ &7.50 &7.40 &7.35/7.38\\
|
||||
$^1A_2 (\pi \rightarrow 3s)$ &6.98 &6.74 &6.81& 6.83\\
|
||||
$^1B_2 (\pi \rightarrow \pi^\star)$ &7.50 &7.40 &7.38\\
|
||||
$^1B_1 (\pi \rightarrow 3p)$ &7.54 &7.32 &7.38\\
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ &7.56 &7.34 &7.39\\
|
||||
$^3A_1 (\pi \rightarrow \pi^\star)$ &4.33 &4.34 &4.33\\
|
||||
$^3A_1 (\pi \rightarrow \pi^\star)$ &4.33 &4.34 &4.33& 4.34\\
|
||||
$^3B_1 (n \rightarrow \pi^\star)$ &4.57 &4.47 &4.46& 4.47\\
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &4.92 &4.83 &4.79\\
|
||||
$^3A_1 (\pi \rightarrow \pi^\star)$ &5.14 &5.08 &5.05\\
|
||||
$^3A_2 (n \rightarrow \pi^\star)$ &5.51 &5.37 &5.35\\
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &6.46 &6.30 &6.25\\
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &4.92 &4.83 &4.79& 4.79\\
|
||||
$^3A_1 (\pi \rightarrow \pi^\star)$ &5.14 &5.08 &5.05& 5.05\\
|
||||
$^3A_2 (n \rightarrow \pi^\star)$ &5.51 &5.37 &5.35& 5.37\\
|
||||
$^3B_2 (\pi \rightarrow \pi^\star)$ &6.46 &6.30 &6.25& 6.25\\
|
||||
\hline
|
||||
\end{tabular}
|
||||
\end{small}
|
||||
|
|
@ -570,11 +570,11 @@ FC stands for frozen core. All values are in eV.}
|
|||
\hline
|
||||
& \multicolumn{4}{c}{Pyrimidine} \\
|
||||
\hline
|
||||
$^1B_1 (n \rightarrow \pi^\star)$ & 4.58 &4.48 &4.44 &\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ & 4.99 &4.89 &4.86 &\\
|
||||
$^1B_2 (\pi \rightarrow \pi^\star)$ & 5.47 &5.44 &5.41 &\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ & 6.07 &5.98 &5.93 &\\
|
||||
$^1B_1 (n \rightarrow \pi^\star)$ & 6.39 &6.29 &6.26 &\\
|
||||
$^1B_1 (n \rightarrow \pi^\star)$ & 4.58 &4.48 &4.44 &4.45\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ & 4.99 &4.89 &4.86 &4.87\\
|
||||
$^1B_2 (\pi \rightarrow \pi^\star)$ & 5.47 &5.44 &5.41 &5.40\\
|
||||
$^1A_2 (n \rightarrow \pi^\star)$ & 6.07 &5.98 &5.93 &5.93\\
|
||||
$^1B_1 (n \rightarrow \pi^\star)$ & 6.39 &6.29 &6.26 &6.27\\
|
||||
$^1B_2 (n \rightarrow 3s)$ & 6.81 &6.61 &6.72 &6.76\\
|
||||
$^1A_1 (\pi \rightarrow \pi^\star)$ & 7.08 &6.93 &6.87 &6.86\\
|
||||
$^3B_1 (n \rightarrow \pi^\star)$ & 4.20 &4.12 &4.10 &4.11\\
|
||||
|
|
@ -816,6 +816,272 @@ Thiopropynal & $^1A'' (\Val; n \ra \pis)$ & $15\,782\,429$ & $2.07$ & $2.0
|
|||
|
||||
\subsection{Raw data}
|
||||
|
||||
|
||||
\clearpage
|
||||
|
||||
\begin{landscape}
|
||||
\renewcommand*{\arraystretch}{.55}
|
||||
\LTcapwidth=\textwidth
|
||||
\begin{footnotesize}
|
||||
\begin{longtable}{p{3.73cm}p{3.6cm}p{.55cm}|p{1.2cm}p{1.2cm}p{1.2cm}p{1.2cm}p{1.2cm}p{1.6cm}p{1.2cm}p{1.2cm}}\\
|
||||
\caption{Comparisons between the TBE/{\AVTZ} benchmark (see Table 11) and the results obtained with various computational
|
||||
approaches using the same basis set. STEOM stands for STEOM-CCSD and CC(3) for CCSDR(3).} \label{Table-SI-b1}\\
|
||||
\hline
|
||||
Compound & State & TBE & CIS(D) & CC2 & CCSD & STEOM & CC(3) &CCSDT-3& CC3& ADC(2) \\
|
||||
\hline
|
||||
\endfirsthead
|
||||
\hline
|
||||
Compound & State & TBE & CIS(D) & CC2 & CCSD & STEOM & CC(3) &CCSDT-3& CC3& ADC(2) \\
|
||||
\hline
|
||||
\endhead
|
||||
\hline \multicolumn{11}{r}{{Continued on next page}} \\
|
||||
\endfoot
|
||||
\hline
|
||||
\endlastfoot
|
||||
Acetone &$^1A_2 (\Val; n \ra \pis)$ & 4.47 &4.51 &4.55 &4.54& 4.40 &4.48 &4.49 &4.48 &4.37 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.46 &5.91 &5.91 &6.59& 6.62 &6.46 &6.50 &6.43 &5.87 \\
|
||||
&$^1A_2 (\mathrm{R}; n \ra 3p)$ & 7.47 &6.83 &6.84 &7.57& &7.47 &7.51 &7.45 &6.81 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.51 &7.04 &6.89 &7.63& 7.68 &7.52 &7.55 &7.48 &6.85 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 7.62 &6.93 &7.02 &7.72& &7.61 &7.65 &7.59 &6.99 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 4.13 &4.15 &4.16 &4.15& 4.05 & & &4.15 &4.00 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 6.25 &6.50 &6.50 &6.19& 6.05 & & &6.28 &6.37 \\
|
||||
Acrolein &$^1A'' (\Val; n \ra \pis)$ & 3.78 &3.89 &3.85 &3.91& 3.85 &3.80 &3.78 &3.74 &3.68 \\
|
||||
&$^1A' (\Val; \pi \ra \pis)$ & 6.69 &6.88 &6.80 &6.87& &6.69 &6.71 &6.65 &6.74 \\
|
||||
&$^1A'' (\Val; n \ra \pis)$ & \emph{6.72} &7.76 &6.68 &7.27& 6.98 &6.94 &6.89 &6.75 &6.59 \\
|
||||
&$^1A' (\mathrm{R}; n \ra 3s)$ & 7.08 &6.92 &6.40 &7.24& 7.25 &7.12 &7.15 &7.07 &6.35 \\
|
||||
&$^3A'' (\Val; n \ra \pis)$ & 3.51 &3.56 &3.49 &3.55& 3.48 & & &3.46 &3.33 \\
|
||||
&$^3A' (\Val; \pi \ra \pis)$ & 3.94 &4.14 &4.06 &3.88& 3.72 & & &3.94 &4.05 \\
|
||||
&$^3A' (\Val; \pi \ra \pis)$ & 6.18 &6.42 &6.37 &6.14& 6.00 & & &6.19 &6.31 \\
|
||||
&$^3A'' (\Val; n \ra \pis)$ & \emph{6.54} & &6.55 &7.09& & & &6.61 &6.47 \\
|
||||
Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.06 &5.32 &5.26 &5.20& 5.01 &5.14 &5.11 &5.09 &5.27 \\
|
||||
&$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.45 &6.61 &6.48 &6.50& 6.51 &6.47 &6.45 &6.44 &6.45 \\
|
||||
&$^1E_{1g} (\mathrm{R}; \pi \ra 3s)$ & 6.52 &6.57 &6.47 &6.58& 6.65 &6.54 &6.54 &6.52 &6.52 \\
|
||||
&$^1A_{2u} (\mathrm{R}; \pi \ra 3p)$ & 7.08 &7.08 &7.00 &7.12& 7.17 &7.10 &7.09 &7.08 &7.06 \\
|
||||
&$^1E_{2u} (\mathrm{R}; \pi \ra 3p)$ & 7.15 &7.14 &7.06 &7.20& &7.17 &7.16 &7.15 &7.12 \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.16 &4.47 &4.37 &4.00& & & &4.18 &4.37 \\
|
||||
&$^3E_{1u}(\Val; \pi \ra \pis)$ & 4.85 &5.12 &5.08 &4.93& 4.88 & & &4.86 &5.07 \\
|
||||
&$^3B_{2u} (\Val; \pi \ra \pis)$ & 5.81 &5.95 &5.89 &5.77& 5.78 & & &5.81 &5.87 \\
|
||||
Butadiene &$^1B_u (\Val; \pi \ra \pis)$ & 6.22 &6.24 &6.16 &6.35& 6.33 &6.21 &6.24 &6.22 &6.12 \\
|
||||
&$^1B_g (\mathrm{R}; \pi \ra 3s)$ & 6.33 &6.34 &6.26 &6.40& 6.38 &6.33 &6.34 &6.33 &6.31 \\
|
||||
&$^1A_g (\Val; \pi \ra \pis)$ & 6.50 &7.35 &7.09 &7.12& &6.86 &6.76 &6.67 &7.14 \\
|
||||
&$^1A_u (\mathrm{R}; \pi \ra 3p)$ & 6.64 &6.65 &6.57 &6.71& 6.69 &6.65 &6.66 &6.64 &6.63 \\
|
||||
&$^1A_u (\mathrm{R}; \pi \ra 3p)$ & 6.80 &6.78 &6.70 &6.87& 6.92 &6.80 &6.81 &6.80 &6.76 \\
|
||||
&$^1B_u (\mathrm{R}; \pi \ra 3p)$ & 7.68 &7.71 &7.63 &7.76& 7.76 &7.68 & &7.68 &7.48 \\
|
||||
&$^3B_u (\Val; \pi \ra \pis)$ & 3.36 &3.55 &3.45 &3.29& 3.17 & & &3.36 &3.46 \\
|
||||
&$^3A_g (\Val; \pi \ra \pis)$ & 5.20 &5.33 &5.30 &5.17& 5.03 & & &5.20 &5.27 \\
|
||||
&$^3B_g (\mathrm{R}; \pi \ra 3s)$ & 6.29 &6.31 &6.21 &6.33& 6.42 & & &6.28 &6.27 \\
|
||||
Cyanoacetylene &$^1\Sigma^- (\Val; \pi \ra \pis)$ & 5.80 &6.14 &6.03 &5.88& 5.87 &5.84 &5.81 &5.80 &5.99 \\
|
||||
&$^1\Delta (\Val; \pi \ra \pis)$ & 6.07 &6.41 &6.30 &6.15& 6.20 &6.11 &6.09 &6.08 &6.25 \\
|
||||
&$^3\Sigma^+ (\Val; \pi \ra \pis)$ & 4.44 &4.89 &4.80 &4.38& 4.35 & & &4.45 &4.77 \\
|
||||
&$^3\Delta (\Val; \pi \ra \pis)$ & 5.21 &5.60 &5.50 &5.24& 5.22 & & &5.22 &5.46 \\
|
||||
&$^1A'' [\mathrm{F}] (\Val; \pi \ra \pis)$ & 3.54 &3.83 &3.79 &3.58& 3.52 &3.58 &3.54 &3.54 &3.73 \\
|
||||
Cyanoformaldehyde &$^1A'' (\Val; n \ra \pis)$ & 3.81 &3.98 &3.97 &3.94& 3.80 &3.87 &3.86 &3.83 &3.83 \\
|
||||
&$^1A'' (\Val; \pi \ra \pis)$ & 6.46 &7.10 &6.74 &6.67& 6.56 &6.50 &6.47 &6.42 &6.73 \\
|
||||
&$^3A'' (\Val; n \ra \pis)$ & 3.44 &3.54 &3.51 &3.49& 3.42 & & &3.46 &3.37 \\
|
||||
&$^3A' (\Val; \pi \ra \pis)$ & 5.01 &5.43 &5.34 &4.97& 4.89 & & &5.01 &5.27 \\
|
||||
Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 6.39 &6.85 &6.72 &6.50& 6.46 &6.44 &6.40 &6.39 &6.67 \\
|
||||
& $^1\Delta_u (\Val; \pi \ra \pis)$ & 6.66 &7.15 &7.02 &6.78& 6.80 &6.72 &6.68 &6.66 &6.95 \\
|
||||
& $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.91 &5.44 &5.35 &4.84& 4.81 & & &4.90 &5.31 \\
|
||||
& $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & 5.05 &5.61 &5.48 &5.13& 5.07 &5.14 &5.06 &5.06 &5.39 \\
|
||||
Cyclopentadiene &$^1B_2 (\Val; \pi \ra \pis)$ & 5.56 &5.62 &5.52 &5.67& 5.59 &5.53 &5.56 &5.54 &5.49 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.78 &5.75 &5.66 &5.83& 5.80 &5.78 &5.78 &5.77 &5.71 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.41 &6.33 &6.26 &6.45& 6.44 &6.41 &6.41 &6.40 &6.31 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.46 &6.37 &6.30 &6.50& 6.60 &6.46 &6.46 &6.45 &6.35 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 6.56 &6.50 &6.42 &6.61& 6.65 &6.57 &6.56 &6.56 &6.48 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & \emph{6.52} &7.63 &6.86 &6.96& &6.71 &6.66 &6.57 &6.91 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 3.31 &3.52 &3.42 &3.24& 3.11 & & &3.32 &3.42 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.11 &5.30 &5.36 &5.09& 4.79 & & &5.12 &5.23 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.73 &5.73 &5.62 &5.78& 5.86 & & &5.73 &5.67 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.36 &6.31 &6.22 &6.40& 6.47 & & &6.36 &6.27 \\
|
||||
Cyclopropenone &$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.27 &4.01 &4.53& 4.18 &4.28 &4.31 &4.21 &3.88 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.65 &5.40& &5.59 &5.59 &5.57 &5.47 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.34 &6.32 &5.84 &6.44& 6.36 &6.35 &6.38 &6.32 &5.79 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis$) & 6.54 &6.60 &6.46 &6.82& &6.59 &6.61 &6.54 &6.33 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 6.98 &6.48 &6.56 &7.09& 7.07 &6.98 & &6.96 &6.43 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.02 &6.54 &6.47 &7.12& &7.02 &7.06 &7.00 &6.41 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.22 &8.28 &8.35& 8.19 &8.29 & &8.28 &8.10 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 3.93 &4.15 &3.73 &4.18& 4.13 & & &3.91 &3.62 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.88 &5.26 &4.99 &4.91& 4.88 & & &4.89 &4.90 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 5.35 &5.96 &5.45 &5.40& 5.01 & & &5.37 &5.28 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 6.79 &6.97 &6.42 &6.76& 6.39 & & &6.83 &6.84 \\
|
||||
Cyclopropenethione &$^1A_2 (\Val; n \ra \pis)$ & 3.41 &3.45 &3.53 &3.51& 3.34 &3.43 &3.46 &3.43 &3.38 \\
|
||||
&$^1B_1 (\Val; n \ra \pis)$ & 3.45 &3.56 &3.50 &3.84& &3.51 &3.56 &3.43 &3.37 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 4.60 &5.06 &4.91 &4.98& &4.69 &4.73 &4.64 &4.72 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 5.34 &5.24 &5.22 &5.41& 5.45 &5.34 &5.38 &5.34 &5.17 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.47 &5.59 &5.55& &5.48 &5.52 &5.49 &5.36 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 5.92 &5.93 &5.82 &6.03& 6.05 &5.93 &5.97 &5.93 &5.77 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 3.28 &3.34 &3.37 &3.34& 3.23 & & &3.30 &3.23 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 3.32 &3.55 &3.38 &3.69& 3.55 & & &3.31 &3.26 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.01 &4.62 &4.24 &4.16& 4.05 & & &4.02 &4.12 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.01 &4.12 &4.16 &3.97& 3.87 & & &4.03 &4.04 \\
|
||||
Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 5.33 &5.62 &5.51 &5.41& 5.37 &5.37 &5.35 &5.34 &5.49 \\
|
||||
&$^1\Delta_u (\Val; \pi \ra \pis)$ & 5.61 &5.86 &5.76 &5.67& 5.64 &5.64 &5.62 &5.61 &5.72 \\
|
||||
&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.10 &4.48 &4.39 &4.01& 4.05 & & &4.08 &4.37 \\
|
||||
&$^3\Delta_u (\Val; \pi \ra \pis)$ & 4.78 &5.14 &5.03 &4.82& 4.87 & & &4.80 &5.01 \\
|
||||
Furan &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.09 &6.16 &6.06 &6.17& 6.15 &6.10 &6.09 &6.08 &6.12 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 6.37 &6.59 &6.45 &6.51& 6.45 &6.38 &6.37 &6.34 &6.47 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.56 &7.01 &6.77 &6.85& &6.68 &6.65 &6.58 &6.76 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.64 &6.67 &6.59 &6.71& 6.70 &6.65 &6.64 &6.63 &6.64 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.81 &6.84 &6.75 &6.89& 6.93 &6.82 &6.81 &6.80 &6.82 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 7.24 &7.34 &7.25 &7.32& 7.35 &7.25 & &7.23 &7.29 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.20 &4.51 &4.43 &4.15& 4.17 & & &4.22 &4.41 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.69 &5.66 &5.47& 5.61 & & &5.48 &5.59 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.02 &6.13 &6.01 &6.11& 6.20 & & &6.02 &6.08 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.59 &6.64 &6.55 &6.66& 6.73 & & &6.59 &6.61 \\
|
||||
Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 2.88 &3.01 &2.91 &3.01& 2.86 &2.92 &2.91 &2.88 &2.83 \\
|
||||
&$^1B_g (\Val; n \ra \pis)$ & 4.24 &4.46 &4.44 &4.42& 4.32 &4.32 &4.30 &4.27 &4.27 \\
|
||||
&$^1A_g (\Val; n,n \ra \pis,\pis)$ & 5.61 & & & & & &7.26 &6.76 & \\
|
||||
&$^1B_g (\Val; n \ra \pis)$ & 6.57 &7.01 &6.51 &7.12& &6.75 &6.73 &6.58 &6.50 \\
|
||||
&$^1B_u (\mathrm{R}; n \ra 3p)$ & 7.71 &7.25 &7.16 &7.84& 7.94 &7.71 &7.74 &7.67 &7.18 \\
|
||||
&$^3A_u (\Val; n \ra \pis)$ & 2.49 &2.59 &2.47 &2.56& 2.44 & & &2.49 &2.39 \\
|
||||
&$^3B_g (\Val; n \ra \pis)$ & 3.89 &4.00 &3.96 &3.96& 3.88 & & &3.90 &3.82 \\
|
||||
&$^3B_u (\Val; \pi \ra \pis)$ & 5.15 &5.47 &5.42 &5.10& 4.92 & & &5.17 &5.33 \\
|
||||
&$^3A_g (\Val; \pi \ra \pis)$ & 6.30 &6.54 &6.56 &6.23& 6.13 & & &6.30 &6.45 \\
|
||||
Imidazole &$^1A'' (\mathrm{R}; \pi \ra 3s)$ & 5.71 &5.81 &5.69 &5.80& 5.91 &5.73 &5.72 &5.71 &5.75 \\
|
||||
&$^1A' (\Val; \pi \ra \pis)$ & 6.41 &6.73 &6.51 &6.59& 6.76 &6.47 &6.46 &6.41 &6.50 \\
|
||||
&$^1A'' (\Val; n \ra \pis)$ & 6.50 &6.52 &6.47 &6.58& 6.66 &6.53 &6.51 &6.50 &6.51 \\
|
||||
&$^1A' (\mathrm{R}; \pi \ra 3p)$ & \emph{6.83} &7.40 &6.41 &7.02& 6.92 &6.93 &6.91 &6.87 & \\
|
||||
&$^3A' (\Val; \pi \ra \pis)$ & 4.73 &5.04 &4.94 &4.68& 4.66 & & &4.75 &4.92 \\
|
||||
&$^3A'' (\mathrm{R}; \pi \ra 3s)$ & 5.66 &5.80 &5.66 &5.77& 5.87 & & &5.67 &5.72 \\
|
||||
&$^3A' (\Val; \pi \ra \pis)$ & 5.74 &6.06 &5.94 &5.77& 5.60 & & &5.74 &5.93 \\
|
||||
&$^3A'' (\Val; n \ra \pis)$ & 6.31 &6.47 &6.36 &6.40& 6.28 & & &6.33 &6.31 \\
|
||||
Isobutene &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 6.46 &6.46 &6.37 &6.54& 6.59 &6.46 &6.47 &6.45 &6.43 \\
|
||||
&$^1A_1 (\mathrm{R}; \pi \ra 3p)$ & 7.01 &7.01 &6.95 &7.09& 7.11 &7.00 &7.01 &7.00 &6.97 \\
|
||||
&$^3A_1 (\Val; (\pi \ra \pis)$ & 4.53 &4.68 &4.62 &4.48& 4.22 & & &4.53 &4.62 \\
|
||||
Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 4.28 &4.72 &4.51 &4.58& 4.76 &4.35 &4.38 &4.31 &4.46 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 5.44 &5.43 &5.35 &5.48& 5.45 &5.44 &5.45 &5.44 &5.38 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 5.96 &5.94 &5.85 &6.00& 6.01 &5.96 &5.97 &5.95 &5.87 \\
|
||||
&$^1A_1(\Val; \pi \ra \pis)$ & \emph{6.12} &6.14 &6.09 &6.18& 6.21 &6.12 &6.14 &6.13 &6.09 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 3.49 &3.94 &3.64 &3.57& 3.67 & & &3.50 &3.61 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.74 &4.86 &4.81 &4.69& 4.78 & & &4.74 &4.80 \\
|
||||
Propynal & $^1A'' (\Val; n \ra \pis)$ & 3.80 &3.95 &3.96 &3.84& 3.82 &3.86 &3.85 &3.82 &3.78 \\
|
||||
&$^1A'' (\Val; \pi \ra \pis)$ & 5.54 &5.95 &5.71 &5.69& 5.72 &5.57 &5.55 &5.51 &5.73 \\
|
||||
&$^3A'' (\Val; n \ra \pis)$ & 3.47 &3.55 &3.53 &3.53& 3.40 & & &3.49 &3.38 \\
|
||||
&$^3A' (\Val; \pi \ra \pis)$ & 4.47 &4.81 &4.71 &4.40& 4.38 & & &4.43 &4.67 \\
|
||||
Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 4.15 &4.37 &4.14 &4.32& 4.10 &4.21 &4.20 &4.14 &4.17 \\
|
||||
&$^1A_{u} (\Val; n \ra \pis)$ & 4.98 &4.91 &4.86 &5.23& 5.04 &5.04 &5.06 &4.97 &4.88 \\
|
||||
&$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.02 &5.26 &5.14 &5.15& 4.83 &5.09 &5.06 &5.03 &5.47 \\
|
||||
&$^1B_{2g} (\Val; n \ra \pis)$ & 5.71 &6.22 &5.86 &6.00& 5.71 &5.84 &5.80 &5.71 &5.87 \\
|
||||
&$^1A_{g} (\mathrm{R}; n \ra 3s)$ & 6.65 &6.20 &6.20 &6.83& 6.86 &6.71 &6.74 &6.66 &6.30 \\
|
||||
&$^1B_{1g} (\Val; n \ra \pis)$ & 6.74 &7.31 &6.67 &7.14& 7.33 &6.85 &6.87 &6.73 &6.67 \\
|
||||
&$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.88 &7.13 &6.89 &6.96& &6.90 &6.88 &6.86 &6.88 \\
|
||||
&$^1B_{1g} (\mathrm{R}; \pi \ra 3s)$ & 7.21 &7.31 &7.21 &7.26& &7.22 &7.21 &7.20 &7.27 \\
|
||||
&$^1B_{2u} (\mathrm{R}; n \ra 3p)$ & 7.24 &7.30 &6.74 &7.44& 7.49 &7.31 &7.35 &7.25 & \\
|
||||
&$^1B_{1u} (\mathrm{R}; n \ra 3p)$ & 7.44 &7.19 &7.03 &7.60& &7.50 &7.52 &7.45 & \\
|
||||
&$^1B_{1u} (\Val; \pi \ra \pis)$ & \emph{7.98} &7.85 &7.87 &8.20& &7.98 &8.02 &7.94 & \\
|
||||
&$^3B_{3u} (\Val; n \ra \pis)$ & 3.59 &3.84 &3.60 &3.70& 3.48 & & &3.59 &3.62 \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.35 &4.76 &4.60 &4.19& 3.93 & & &4.39 &4.57 \\
|
||||
&$^3B_{2u} (\Val; (\pi \ra \pis)$ & 4.39 &4.67 &4.57 &4.40& 4.32 & & &4.40 &4.59 \\
|
||||
&$^3A_{u} (\Val; n \ra \pis)$ & 4.93 &4.93 &4.82 &5.16& 4.97 & & &4.93 &4.84 \\
|
||||
&$^3B_{2g} (\Val; n \ra \pis)$ & 5.08 &5.41 &5.19 &5.21& 4.89 & & &5.08 & \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.28 &5.59 &5.59 &5.35& 5.21 & & &5.29 & \\
|
||||
Pyridazine &$^1B_1 (\Val; n \ra \pis)$ & 3.83 &4.12 &3.78 &4.03& 3.76 &3.91 &3.89 &3.83 &3.79 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 4.37 &4.84 &4.26 &4.65& 4.44 &4.46 &4.47 &4.37 &4.27 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 5.26 &5.51 &5.43 &5.43& &5.36 &5.32 &5.29 &5.44 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.72 &5.62 &5.79 &6.01& 5.76 &5.84 &5.82 &5.74 &5.81 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.17 &5.83 &5.59 &6.42& 6.45 &6.27 &6.31 &6.17 &5.69 \\
|
||||
&$^1B_1 (\Val; n \ra \pis)$ & 6.37 &6.39 &6.33 &6.67& 6.47 &6.46 &6.47 &6.37 &6.35 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 6.75 & &6.86 &6.88& &6.81 &6.77 &6.74 &6.85 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 3.19 &3.50 &3.18 &3.30& 3.06 & & &3.19 &3.19 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 4.11 &4.64 &4.01 &4.31& 4.13 & & &4.11 &4.02 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & \emph{4.34} &4.75 &4.61 &4.17& 3.89 & & &4.38 &4.60 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.82 &5.18 &5.07 &4.86& 4.78 & & &4.83 &5.06 \\
|
||||
Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 4.95 &5.22 &4.99 &5.17& 4.94 &5.04 &5.03 &4.96 &4.98 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.14 &5.40 &5.32 &5.29& 5.03 &5.23 &5.20 &5.17 &5.33 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.40 &5.33 &5.28 &5.64& 5.45 &5.46 &5.48 &5.40 &5.27 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.62 &6.84 &6.24 &6.96& 6.98 &6.67 &6.65 &6.63 &6.31 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 3s)$ & 6.76 &6.38 &6.68 &6.71& &6.83 &6.86 &6.76 &6.65 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.82 &6.88 &6.79 &6.87& 6.94 &6.83 &6.83 &6.81 &6.83 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & \emph{7.40} &7.56 &7.37 &7.55& &7.40 & &7.38 &6.87 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 7.38 &7.42 &7.34 &7.43& 7.49 &7.40 &7.40 &7.38 &7.38 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 7.39 &7.56 &7.45 &7.59& &7.44 &7.47 &7.39 &7.48 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.30 &4.66 &4.53 &4.15& 3.93 & & &4.33 &4.53 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 4.46 &4.72 &4.48 &4.59& 4.41 & & &4.46 &4.47 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.79 &5.08 &4.98 &4.83& 4.78 & & &4.79 &4.98 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.04 &5.33 &5.29 &5.11& 5.03 & & &5.05 &5.28 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 5.36 &5.36 &5.24 &5.58& 5.39 & & &5.35 &5.23 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 6.24 &6.40 &6.39 &6.26& 6.25 & & &6.25 &6.35 \\
|
||||
Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 4.44 &4.57 &4.41 &4.66& 4.36 &4.51 &4.51 &4.44 &4.37 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 4.85 &4.97 &4.77 &5.07& 4.81 &4.92 &4.94 &4.86 &4.73 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.38 &5.58 &5.54 &5.53& 5.15 &5.47 &5.44 &5.41 &5.52 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.92 &6.06 &5.96 &6.20& 5.91 &6.03 &6.02 &5.93 &5.93 \\
|
||||
&$^1B_1 (\Val; n \ra \pis)$ & 6.26 &7.22 &6.25 &6.54& 6.26 &6.34 &6.36 &6.26 &6.22 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.70 &6.23 &6.20 &6.88& 6.90 &6.77 &6.81 &6.72 &6.25 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.88 &7.07 &6.84 &6.97& &6.91 &6.89 &6.87 &6.83 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 4.09 &4.31 &4.07 &4.25& 4.02 & & &4.10 &4.05 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & \emph{4.51} &4.91 &4.77 &4.39& 4.11 & & &4.55 &4.76 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 4.66 &5.01 &4.60 &4.83& 4.63 & & &4.66 &4.58 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.96 &5.23 &5.17 &4.99& 4.88 & & &4.96 &5.14 \\
|
||||
Pyrrole &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.24 &5.34 &5.23 &5.34& 5.36 &5.28 &5.26 &5.24 &5.30 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.00 &6.04 &5.91 &6.04& 6.08 &6.01 &6.00 &5.98 &5.94 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.00 &6.04 &5.96 &6.09& 6.15 &6.04 &6.03 &6.01 &6.03 \\
|
||||
&$^1B_2 (\Val; (\pi \ra \pis)$ & 6.26 &6.62 &6.30 &6.35& 6.44 &6.28 &6.27 &6.25 &6.35 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.30 &6.64 &6.47 &6.51& &6.39 &6.36 &6.32 &6.47 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 6.83 &7.00 &6.89 &6.93& &6.85 &6.85 &6.83 &6.91 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.51 &4.81 &4.72 &4.45& 4.15 & & &4.53 &4.71 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.21 &5.33 &5.20 &5.30& 5.41 & & &5.21 &5.27 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.45 &5.70 &5.66 &5.49& 5.12 & & &5.46 &5.62 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.91 &6.01 &5.86 &5.97& 6.06 & & &5.92 &5.89 \\
|
||||
Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 2.47 &2.67 &2.38 &2.64& 2.36 &2.54 &2.52 &2.46 &2.42 \\
|
||||
&$^1A_{u} (\Val; n \ra \pis)$ & 3.69 &3.93 &3.53 &3.96& 3.73 &3.77 &3.78 &3.67 &3.58 \\
|
||||
&$^1A_{g} (\Val; n,n \ra \pis, \pis)$ & \emph{4.61} & & & & & &6.77 &6.21 & \\
|
||||
&$^1B_{1g} (\Val; n \ra \pis)$ & 4.93 &5.58 &5.02 &5.26& 4.90 &5.09 &5.03 &4.91 &5.04 \\
|
||||
&$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.21 &5.40 &5.31 &5.37& 4.92 &5.31 &5.26 &5.23 &5.31 \\
|
||||
&$^1B_{2g} (\Val; n \ra \pis)$ & 5.45 &6.09 &5.64 &5.84& 5.49 &5.64 &5.57 &5.46 &5.68 \\
|
||||
&$^1A_{u} (\Val; n \ra \pis)$ & 5.53 &5.64 &5.56 &5.77& 5.50 &5.63 & &5.52 &5.59 \\
|
||||
&$^1B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{6.15} & & & & & & &7.62 & \\
|
||||
&$^1B_{2g} (\Val; n \ra \pis)$ & 6.12 &6.08 &6.18 &6.66& &6.34 &6.32 &6.13 &6.21 \\
|
||||
&$^1B_{1g} (\Val; n \ra \pis)$ & 6.91 &6.39 &6.95 &7.32& &7.04 &7.05 &6.92 &6.97 \\
|
||||
&$^3B_{3u} (\Val; n \ra \pis)$ & 1.85 &2.13 &1.81 &1.96& 1.70 & & &1.85 &1.85 \\
|
||||
&$^3A_{u} (\Val; n \ra \pis)$ & 3.45 &4.00 &3.31 &3.66& 3.47 & & &3.44 &3.35 \\
|
||||
&$^3B_{1g} (\Val; n \ra \pis)$ & 4.20 &4.46 &4.27 &4.31& 3.96 & & &4.20 &4.27 \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & \emph{4.49} &4.96 &4.81 &4.27& 3.90 & & &4.54 &4.80 \\
|
||||
&$^3B_{2u} (\Val; \pi \ra \pis)$ & 4.52 &4.87 &4.77 &4.53& 4.43 & & &4.52 &4.76 \\
|
||||
&$^3B_{2g} (\Val; n \ra \pis)$ & 5.04 &5.47 &5.15 &5.23& 4.91 & & &5.05 &5.16 \\
|
||||
&$^3A_{u} (\Val; n \ra \pis)$ & 5.11 &5.74 &5.13 &5.28& 5.04 & & &5.11 &5.16 \\
|
||||
&$^3B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{5.51} & & & & & & &7.35 & \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.42 &5.74 &5.70 &5.52& 5.43 & & &5.42 &5.67 \\
|
||||
Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & 2.53 &2.55 &2.63 &2.63& 2.47 &2.55 &2.57 &2.55 &2.47 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 4s)$ & 5.56 &5.59 &5.50 &5.67& 5.72 &5.57 &5.61 &5.55 &5.47 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 5.88 &6.01 &6.09 &6.01& &5.90 &5.93 &5.90 &5.87 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 4p)$ & 6.51 &6.54 &6.53 &6.59& 6.62 &6.52 &6.54 &6.51 &6.43 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 4p)$ & 6.61 &6.52 &6.44 &6.71& 6.76 &6.62 &6.66 &6.61 &6.48 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 2.33 &2.30 &2.33 &2.35& 2.25 & & &2.34 &2.20 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 3.45 &3.60 &3.59 &3.66& 3.22 & & &3.46 &3.52 \\
|
||||
Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ & 5.64 &5.77 &5.75 &5.78& &5.69 &5.69 &5.65 &5.72 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.98 &6.24 &6.07 &6.12& &6.00 &5.99 &5.96 &6.07 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.14 &6.18 &6.07 &6.22& 6.18 &6.17 &6.15 &6.14 &6.15 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.14 &6.44 &6.15 &6.31& 6.23 &6.20 &6.18 &6.14 &6.24 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.21 &6.42 &6.35 &6.32& 6.16 &6.28 &6.28 &6.25 &6.35 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 6.49 &6.49 &6.48 &6.56& 6.52 &6.52 &6.52 &6.50 &6.51 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 7.29 &7.37 &7.26 &7.38& 7.35 &7.33 &7.31 &7.29 &7.34 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & \emph{7.31} &7.68 &7.48 &7.57& &7.46 &7.42 &7.35 &7.51 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 3.92 &4.22 &4.12 &3.85& 3.70 & & &3.94 &4.11 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.76 &5.02 &4.91 &4.77& 4.71 & & &4.77 &4.86 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.93 &6.28 &6.00 &6.12& 6.16 & & &5.95 &6.09 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.08 &6.17 &6.03 &6.16& 6.24 & & &6.09 &6.11 \\
|
||||
Thiopropynal &$^1A'' (\Val; n \ra \pis)$ & 2.03 &2.14 &2.20 &2.15& 2.06 &2.07 &2.08 &2.05 &2.08 \\
|
||||
&$^3A'' (\Val; n \ra \pis)$ & 1.80 &1.83 &1.84 &1.83& 1.79 & & &1.81 &1.74 \\
|
||||
Triazine &$^1A_1'' (\Val; n \ra \pis)$ & 4.72 &4.59 &4.64 &4.92& 4.62 &4.77 &4.80 &4.73 &4.58 \\
|
||||
&$^1A_2'' (\Val; n \ra \pis)$ & 4.75 &4.86 &4.75 &4.99& 4.76 &4.82 &4.82 &4.74 &4.69 \\
|
||||
&$^1E'' (\Val; n \ra \pis)$ & 4.78 &4.84 &4.72 &4.99& 4.74 &4.84 &4.86 &4.78 &4.66 \\
|
||||
&$^1A_2' (\Val; \pi \ra \pis)$ & 5.75 &5.83 &5.89 &5.91& 5.45 &5.85 &5.82 &5.78 &5.83 \\
|
||||
&$^1A_1' (\Val; \pi \ra \pis)$ & 7.24 &7.39 &7.32 &7.34& &7.28 &7.27 &7.24 &7.18 \\
|
||||
&$^1E' (\mathrm{R}; n \ra 3s)$ & 7.32 &7.83 &6.87 &7.45& &7.37 &7.41 &7.35 &6.89 \\
|
||||
&$^1E'' (\Val; n \ra \pis)$ & 7.78 & &7.71 &8.13& &7.96 & &7.79 & \\
|
||||
&$^1E' (\Val; \pi \ra \pis)$ & 7.94 &7.84 &7.63 &8.14& &7.95 & &7.92 &7.65 \\
|
||||
&$^3A_2'' (\Val; n \ra \pis)$ & 4.33 &4.52 &4.32 &4.51& 4.32 & & &4.33 &4.29 \\
|
||||
&$^3E'' (\Val; n \ra \pis)$ & 4.51 &4.71 &4.46 &4.67& 4.47 & & &4.51 &4.42 \\
|
||||
&$^3A_1'' (\Val; n \ra \pis)$ & 4.73 &4.65 &4.65 &4.91& 4.43 & & &4.75 &4.59 \\
|
||||
&$^3A_1' (\Val; \pi \ra \pis)$ & 4.85 &5.27 &5.12 &4.74& 4.69 & & &4.88 &5.10 \\
|
||||
&$^3E' (\Val; \pi \ra \pis)$ & 5.59 &5.91 &5.88 &5.70& 5.61 & & &5.61 &5.82 \\
|
||||
&$^3A_2' (\Val; (\pi \ra \pis)$ & 6.62 &6.71 &6.76 &6.59& 6.60 & & &6.63 &6.63 \\
|
||||
\end{longtable}
|
||||
\end{footnotesize}
|
||||
\end{landscape}
|
||||
|
||||
\clearpage
|
||||
|
||||
\subsection{MSE determined for the subsets}
|
||||
|
||||
\begin{table}[htp]
|
||||
|
|
@ -825,11 +1091,11 @@ Thiopropynal & $^1A'' (\Val; n \ra \pis)$ & $15\,782\,429$ & $2.07$ & $2.0
|
|||
\hline
|
||||
Method & Singlet & Triplet & Valence & Rydberg & $n\rightarrow\pi^\star$ & $\pi\rightarrow\pi^\star$ \\
|
||||
\hline
|
||||
CIS(D) &0.10 &0.25 &0.24 &-0.05 &0.19 &0.28 \\
|
||||
{\AD} &-0.04 &0.08 &0.06 &-0.13 &-0.04 &0.14 \\
|
||||
{\CCD} &-0.03 &0.11 &0.10 &-0.17 &0.01 &0.17 \\
|
||||
{\STEOM} &0.06 &-0.07 &-0.04 &0.12 &-0.02 &-0.07 \\
|
||||
{\CCSD} &0.15 &0.04 &0.12 &0.09 &0.19 &0.06 \\
|
||||
CIS(D) &0.10 &0.24 &0.24 &-0.05 &0.19 &0.28 \\
|
||||
{\AD} &-0.04 &0.07 &0.06 &-0.13 &-0.04 &0.14 \\
|
||||
{\CCD} &-0.03 &0.10 &0.10 &-0.17 &0.01 &0.17 \\
|
||||
{\STEOM} &0.06 &-0.06 &-0.04 &0.12 &-0.02 &-0.06 \\
|
||||
{\CCSD} &0.15 &0.05 &0.12 &0.09 &0.19 &0.07 \\
|
||||
CCSDR(3) &0.05 & &0.07 &0.02 &0.08 &0.06 \\
|
||||
CCSDT-3 &0.05 & &0.06 &0.03 &0.08 &0.04 \\
|
||||
{\CCT} &0.00 &0.01 &0.01 &0.00 &0.00 &0.01 \\
|
||||
|
|
@ -1141,16 +1407,16 @@ H 0.64026209 0.00000000 5.48853193
|
|||
|
||||
\begin{singlespace}
|
||||
\begin{verbatim}
|
||||
C 1.31510863 2.13188686 0.00000000
|
||||
C 1.31510863 -2.13188686 0.00000000
|
||||
C -1.31510863 2.13188686 0.00000000
|
||||
C -1.31510863 -2.13188686 0.00000000
|
||||
N 2.66620111 0.00000000 0.00000000
|
||||
N -2.66620111 0.00000000 0.00000000
|
||||
H 2.35234226 3.88751412 0.00000000
|
||||
H 2.35234226 -3.88751412 0.00000000
|
||||
H -2.35234226 3.88751412 0.00000000
|
||||
H -2.35234226 -3.88751412 0.00000000
|
||||
C 0.00000000 2.13188686 1.31510863
|
||||
C 0.00000000 -2.13188686 1.31510863
|
||||
C 0.00000000 2.13188686 -1.31510863
|
||||
C 0.00000000 -2.13188686 -1.31510863
|
||||
N 0.00000000 0.00000000 2.66620111
|
||||
N 0.00000000 0.00000000 -2.66620111
|
||||
H 0.00000000 3.88751412 2.35234226
|
||||
H 0.00000000 -3.88751412 2.35234226
|
||||
H 0.00000000 3.88751412 -2.35234226
|
||||
H 0.00000000 -3.88751412 -2.35234226
|
||||
\end{verbatim}
|
||||
\end{singlespace}
|
||||
|
||||
|
|
@ -1176,16 +1442,16 @@ H 0.00000000 -2.39011496 -4.03967703
|
|||
\begin{singlespace}
|
||||
\begin{verbatim}
|
||||
C 0.00000000 0.00000000 -2.66451139
|
||||
C 2.25494985 0.00000000 -1.32069889
|
||||
C -2.25494985 0.00000000 -1.32069889
|
||||
C 2.15398594 0.00000000 1.30669632
|
||||
C -2.15398594 0.00000000 1.30669632
|
||||
C 0.00000000 2.25494985 -1.32069889
|
||||
C 0.00000000 -2.25494985 -1.32069889
|
||||
C 0.00000000 2.15398594 1.30669632
|
||||
C 0.00000000 -2.15398594 1.30669632
|
||||
N 0.00000000 0.00000000 2.62778932
|
||||
H 0.00000000 0.00000000 -4.70641516
|
||||
H 4.05768507 0.00000000 -2.27625442
|
||||
H -4.05768507 0.00000000 -2.27625442
|
||||
H 3.88059079 0.00000000 2.40341581
|
||||
H -3.88059079 0.00000000 2.40341581
|
||||
H 0.00000000 4.05768507 -2.27625442
|
||||
H 0.00000000 -4.05768507 -2.27625442
|
||||
H 0.00000000 3.88059079 2.40341581
|
||||
H 0.00000000 -3.88059079 2.40341581
|
||||
\end{verbatim}
|
||||
\end{singlespace}
|
||||
|
||||
|
|
@ -1305,7 +1571,6 @@ H 0.00000000 0.00000000 4.48366420
|
|||
|
||||
\clearpage
|
||||
|
||||
\section{Benchmark}
|
||||
|
||||
|
||||
\end{document}
|
||||
|
|
|
|||
|
|
@ -7,8 +7,8 @@
|
|||
linkcolor = blue,
|
||||
urlcolor = black,
|
||||
citecolor = blue,
|
||||
anchorcolor = black]{hyperref}
|
||||
|
||||
anchorcolor = black]
|
||||
{hyperref}
|
||||
|
||||
\usepackage{amsmath}
|
||||
\usepackage{newtxtext,newtxmath}
|
||||
|
|
@ -1074,20 +1074,20 @@ $^3B_2 (\pi \ra \pis)$ &5.08&5.08 &5.00&5.00 &4.96&&5.01 &4.83& &4.81& &
|
|||
& \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\
|
||||
State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^g$ &Th.$^b$ &Th.$^d$&Th.$^h$ &Exp.$^e$ \\
|
||||
\hline
|
||||
$^1A_1'' (n \ra \pis)$ &4.85&4.84 &4.76&4.74 &4.73&4.72& &4.11&4.58&4.49&4.70 &\\
|
||||
$^1A_2'' (n \ra \pis)$ &4.84&4.84 &4.78&4.78 &4.74&4.75& &4.30&4.74&4.54&4.71 &4.59\\
|
||||
$^1E'' (n \ra \pis)$ &4.89&4.89 &4.82&4.81 &4.78&4.78& &4.32&4.69&4.56&4.75 &3.97\\
|
||||
$^1A_2' (\pi \ra \pis)$ &5.84&5.80 &5.81&5.78 &5.78&5.75& &5.59&5.35&5.36&5.71 &5.70\\
|
||||
$^1A_1' (\pi \ra \pis)$ &7.45&7.45 &7.31&7.31 &7.24&7.24& & &7.21&6.90&7.18 &6.86\\
|
||||
$^1E' (n \ra 3s)$ &7.44&7.41 &7.24&7.21 &7.35&7.32& & &7.38&7.16& & \\
|
||||
$^1E'' (n \ra \pis)$ &7.89&7.86 &7.82&7.80 &7.79&7.78& & & &7.78&7.78 &\\
|
||||
$^1E' (\pi \ra \pis)$ &8.12&8.13 &7.97& &7.92&7.94& & &7.82&7.72&7.84 &7.76\\
|
||||
$^3A_2'' (n \ra \pis)$ &4.40&4.40 &4.35&4.35 &4.33& & &3.87&\\
|
||||
$^3E'' (n \ra \pis)$ &4.59&4.59 &4.52&4.52 &4.51& & &4.04&\\
|
||||
$^3A_1'' (n \ra \pis)$ &4.87& &4.78&4.76 &4.75& & &4.15&\\
|
||||
$^3A_1' (\pi \ra \pis)$ &4.88&4.85 &4.88&4.85 &4.88& & & &\\
|
||||
$^3E' (\pi \ra \pis)$ &5.70&5.68 &5.64& &5.61& & & &\\
|
||||
$^3A_2' (\pi \ra \pis)$ &6.85&6.84 &6.69&6.68 &6.63& & &4.76&\\
|
||||
$^1A_1'' (n \ra \pis)$ &4.85&4.84 &4.76&4.74 &4.73&4.72&4.61 &4.11&4.58&4.49&4.70 &\\
|
||||
$^1A_2'' (n \ra \pis)$ &4.84&4.84 &4.78&4.78 &4.74&4.75&4.89 &4.30&4.74&4.54&4.71 &4.59\\
|
||||
$^1E'' (n \ra \pis)$ &4.89&4.89 &4.82&4.81 &4.78&4.78&4.88 &4.32&4.69&4.56&4.75 &3.97\\
|
||||
$^1A_2' (\pi \ra \pis)$ &5.84&5.80 &5.81&5.78 &5.78&5.75&5.95 &5.59&5.35&5.36&5.71 &5.70\\
|
||||
$^1A_1' (\pi \ra \pis)$ &7.45&7.45 &7.31&7.31 &7.24&7.24&7.30 & &7.21&6.90&7.18 &6.86\\
|
||||
$^1E' (n \ra 3s)$ &7.44&7.41 &7.24&7.21 &7.35&7.32&7.45 & &7.38&7.16& & \\
|
||||
$^1E'' (n \ra \pis)$ &7.89&7.86 &7.82&7.80 &7.79&7.78&7.98 & & &7.78&7.78 &\\
|
||||
$^1E' (\pi \ra \pis)$ &8.12&8.13 &7.97& &7.92&7.94&8.34 & &7.82&7.72&7.84 &7.76\\
|
||||
$^3A_2'' (n \ra \pis)$ &4.40&4.40 &4.35&4.35 &4.33& &4.51 &3.87&\\
|
||||
$^3E'' (n \ra \pis)$ &4.59&4.59 &4.52&4.52 &4.51& &4.61 &4.04&\\
|
||||
$^3A_1'' (n \ra \pis)$ &4.87& &4.78&4.76 &4.75& &4.71 &4.15&\\
|
||||
$^3A_1' (\pi \ra \pis)$ &4.88&4.85 &4.88&4.85 &4.88& &5.05 & &\\
|
||||
$^3E' (\pi \ra \pis)$ &5.70&5.68 &5.64& &5.61& &5.73 & &\\
|
||||
$^3A_2' (\pi \ra \pis)$ &6.85&6.84 &6.69&6.68 &6.63& &6.36 &4.76&\\
|
||||
\hline
|
||||
\end{tabular}
|
||||
\end{footnotesize}
|
||||
|
|
@ -1536,7 +1536,7 @@ This work has been supported through the EUR grant NanoX ANR-17-EURE-0009 in the
|
|||
|
||||
\begin{tocentry}
|
||||
\begin{center}
|
||||
%\includegraphics[scale=.17]{TOC.png}
|
||||
\includegraphics[scale=.27]{TOC.pdf}
|
||||
\end{center}
|
||||
\end{tocentry}
|
||||
|
||||
|
|
|
|||
42
Mountain2.nb
42
Mountain2.nb
|
|
@ -10,10 +10,10 @@
|
|||
NotebookFileLineBreakTest
|
||||
NotebookFileLineBreakTest
|
||||
NotebookDataPosition[ 158, 7]
|
||||
NotebookDataLength[ 21756239, 479936]
|
||||
NotebookDataLength[ 21756240, 479936]
|
||||
NotebookOptionsPosition[ 21437582, 475521]
|
||||
NotebookOutlinePosition[ 21437989, 475539]
|
||||
CellTagsIndexPosition[ 21437946, 475536]
|
||||
NotebookOutlinePosition[ 21437990, 475539]
|
||||
CellTagsIndexPosition[ 21437947, 475536]
|
||||
WindowFrame->Normal*)
|
||||
|
||||
(* Beginning of Notebook Content *)
|
||||
|
|
@ -312392,7 +312392,7 @@ In[7]:=",ExpressionUUID->"feaef0dc-5b25-4ab3-a428-2caa6afd32db"]
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Open ]],
|
||||
}, Closed]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
|
|
@ -320041,7 +320041,7 @@ In[11]:=",ExpressionUUID->"bcb2da14-619b-4b04-8c0f-9a176e6de419"]
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Open ]],
|
||||
}, Closed]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
|
|
@ -338850,7 +338850,7 @@ In[7]:=",ExpressionUUID->"85cf709c-17c8-487a-8b4c-d975581beac9"]
|
|||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
|
|
@ -357825,7 +357825,7 @@ In[7]:=",ExpressionUUID->"086cdb02-2edc-44c7-9b1c-959736e746d1"]
|
|||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
|
|
@ -412533,7 +412533,7 @@ In[10]:=",ExpressionUUID->"49f3e4e5-7d18-4e2c-a7fc-84c800cb1bfd"]
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]]
|
||||
}, Open ]],
|
||||
}, Closed]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
|
|
@ -475517,10 +475517,10 @@ In[7]:=",ExpressionUUID->"655d5cf4-d516-42b5-92ca-1b6568025846"]
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
},
|
||||
Evaluator->"K2",
|
||||
WindowSize->{1280, 755},
|
||||
WindowSize->{1359, 1395},
|
||||
WindowMargins->{{0, Automatic}, {Automatic, 0}},
|
||||
PrintingCopies->1,
|
||||
PrintingPageRange->{1, Automatic},
|
||||
|
|
@ -477847,9 +477847,9 @@ Cell[14140644, 312092, 14434, 297, 246, "Print",ExpressionUUID->"feaef0dc-5b25-4
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Open ]],
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[14155163, 312398, 354, 6, 67, "Section",ExpressionUUID->"e2be4357-ca4b-4349-a510-9dee42aeb2b7"],
|
||||
Cell[14155163, 312398, 354, 6, 53, "Section",ExpressionUUID->"e2be4357-ca4b-4349-a510-9dee42aeb2b7"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[14155542, 312408, 256, 4, 54, "Subsection",ExpressionUUID->"af9a682e-b587-479f-bffa-4faabe1c1038"],
|
||||
Cell[CellGroupData[{
|
||||
|
|
@ -477989,9 +477989,9 @@ Cell[14474929, 319725, 15023, 313, 246, "Print",ExpressionUUID->"bcb2da14-619b-4
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Open ]],
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[14490037, 320047, 458, 7, 67, "Section",ExpressionUUID->"831defaf-7b76-4efd-bd58-df520e6b9b11"],
|
||||
Cell[14490037, 320047, 458, 7, 53, "Section",ExpressionUUID->"831defaf-7b76-4efd-bd58-df520e6b9b11"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[14490520, 320058, 234, 4, 54, "Subsection",ExpressionUUID->"e571dffa-bb1a-44bc-92ac-bf8bd8a1311d"],
|
||||
Cell[CellGroupData[{
|
||||
|
|
@ -478331,9 +478331,9 @@ Cell[15296763, 338514, 16012, 332, 246, "Print",ExpressionUUID->"85cf709c-17c8-4
|
|||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[15312872, 338856, 299, 8, 72, "Title",ExpressionUUID->"2130e987-44f8-4f41-b62c-ef035c54d2a3"],
|
||||
Cell[15312872, 338856, 299, 8, 98, "Title",ExpressionUUID->"2130e987-44f8-4f41-b62c-ef035c54d2a3"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[15313196, 338868, 382, 6, 67, "Section",ExpressionUUID->"8853d426-2898-45d4-9543-1e2690c51597"],
|
||||
Cell[CellGroupData[{
|
||||
|
|
@ -478694,9 +478694,9 @@ Cell[16128687, 357498, 15606, 323, 239, "Print",ExpressionUUID->"086cdb02-2edc-4
|
|||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]],
|
||||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[16144390, 357831, 151, 3, 72, "Title",ExpressionUUID->"bd6d4bf6-0712-4a35-bf3c-b1db45522528"],
|
||||
Cell[16144390, 357831, 151, 3, 98, "Title",ExpressionUUID->"bd6d4bf6-0712-4a35-bf3c-b1db45522528"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[16144566, 357838, 152, 3, 67, "Section",ExpressionUUID->"347ff4db-bbef-43bb-89e9-0326eda19b93"],
|
||||
Cell[CellGroupData[{
|
||||
|
|
@ -479367,9 +479367,9 @@ Cell[18571052, 412185, 16575, 345, 231, "Print",ExpressionUUID->"49f3e4e5-7d18-4
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]]
|
||||
}, Open ]],
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[18587712, 412539, 151, 3, 98, "Title",ExpressionUUID->"42b03b3a-e563-47e2-88c5-5d8c179f3537"],
|
||||
Cell[18587712, 412539, 151, 3, 72, "Title",ExpressionUUID->"42b03b3a-e563-47e2-88c5-5d8c179f3537"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[18587888, 412546, 152, 3, 67, "Section",ExpressionUUID->"82075da5-b0b8-443e-8bc8-6e5280d0ec73"],
|
||||
Cell[CellGroupData[{
|
||||
|
|
@ -479937,7 +479937,7 @@ Cell[21420886, 475170, 16632, 344, 241, "Print",ExpressionUUID->"655d5cf4-d516-4
|
|||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
}
|
||||
]
|
||||
*)
|
||||
|
|
|
|||
Loading…
Reference in New Issue