From 4ca9f30fd4a5c8d00d3008759198b41f40e969fb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 29 Feb 2020 15:39:19 +0100 Subject: [PATCH] Add FCI2-Si example --- docs/other-examples/FCI2-Si.tex | 277 ++++++++++++++++++++++++++++++++ 1 file changed, 277 insertions(+) create mode 100644 docs/other-examples/FCI2-Si.tex diff --git a/docs/other-examples/FCI2-Si.tex b/docs/other-examples/FCI2-Si.tex new file mode 100644 index 00000000..ce76dfc0 --- /dev/null +++ b/docs/other-examples/FCI2-Si.tex @@ -0,0 +1,277 @@ +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\AD}{ADC(2)} +\newcommand{\CCD}{CC2} +\newcommand{\CCT}{CC3} +\newcommand{\STEOM}{STEOM-CCSD} +\newcommand{\AT}{ADC(3)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exFCI} +\newcommand{\FCI}{FCI} + +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} +\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} +\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ} +\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} +\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} +\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} +\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z} +\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z} + +\newcommand{\pis}{\pi^\star} +\newcommand{\Ryd}{\mathrm{R}} +\newcommand{\Val}{\mathrm{V}} +\newcommand{\Fl}{\mathrm{F}} +\newcommand{\ra}{\rightarrow} + +\begin{tabular} + & & \multicolumn{9}{c}{aug-cc-pVTZ}\\ + Compound & State & TBE(FC) & CIS(D) & CC2 & CCSD & STEOM-CCSD & CCSDR(3) &CCSDT-3& CC3& ADC(2) \\ + 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 &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.78 &3.89 &3.85 &3.91& 3.85 &3.80 &3.78 &3.74 &3.68 \\ + &$^1A^\prime (\Val; \pi \ra \pis)$ & 6.69 &6.88 &6.80 &6.87& &6.69 &6.71 &6.65 &6.74 \\ + &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & \emph{6.72} &7.76 &6.68 &7.27& 6.98 &6.94 &6.89 &6.75 &6.59 \\ + &$^1A^\prime (\mathrm{R}; n \ra 3s)$ & 7.08 &6.92 &6.40 &7.24& 7.25 &7.12 &7.15 &7.07 &6.35 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.51 &3.56 &3.49 &3.55& 3.48 & & &3.46 &3.33 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 3.94 &4.14 &4.06 &3.88& 3.72 & & &3.94 &4.05 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 6.18 &6.42 &6.37 &6.14& 6.00 & & &6.19 &6.31 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & \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 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\Val; \pi \ra \pis)$ & 3.54 &3.83 &3.79 &3.58& 3.52 &3.58 &3.54 &3.54 &3.63 \\ + Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.81 &3.98 &3.97 &3.94& 3.80 &3.87 &3.86 &3.83 &3.83 \\ + &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 6.46 &7.10 &6.74 &6.67& 6.56 &6.50 &6.47 &6.42 &6.73 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.44 &3.54 &3.51 &3.49& 3.42 & & &3.46 &3.37 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 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 &7.02 &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 &$^1A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 5.71 &5.81 &5.69 &5.80& 5.91 &5.73 &5.72 &5.71 &5.75 \\ + &$^1A^\prime (\Val; \pi \ra \pis)$ & 6.41 &6.73 &6.51 &6.59& 6.76 &6.47 &6.46 &6.41 &6.50 \\ + &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 6.50 &6.52 &6.47 &6.58& 6.66 &6.53 &6.51 &6.50 &6.51 \\ + &$^1A^\prime (\mathrm{R}; \pi \ra 3p)$ & \emph{6.83} &7.40 &6.41 &7.02& 6.92 &6.93 &6.91 &6.87 & \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 4.73 &5.04 &4.94 &4.68& 4.66 & & &4.75 &4.92 \\ + &$^3A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 5.66 &5.80 &5.66 &5.77& 5.87 & & &5.67 &5.72 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 5.74 &6.06 &5.94 &5.77& 5.60 & & &5.74 &5.93 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 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 & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.80 &3.95 &3.96 &3.84& 3.82 &3.86 &3.85 &3.82 &3.78 \\ + &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 5.54 &5.95 &5.71 &5.69& 5.72 &5.57 &5.55 &5.51 &5.73 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.55 &3.53 &3.53& 3.40 & & &3.49 &3.38 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 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 &5.17 \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 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 &5.17 &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 &6.44 &6.59& 6.62 &6.52 &6.54 &6.51 &6.43 \\ + &$^1A_1 (\mathrm{R}; n \ra 4p)$ & 6.61 &6.52 &6.53 &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 &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 2.03 &2.14 &2.20 &2.15& 2.06 &2.07 &2.08 &2.05 &2.08 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 1.80 &1.83 &1.84 &1.83& 1.79 & & &1.81 &1.74 \\ + Triazine &$^1A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.72 &4.59 &4.64 &4.92& 4.62 &4.77 &4.80 &4.73 &4.58 \\ + &$^1A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.75 &4.86 &4.75 &4.99& 4.76 &4.82 &4.82 &4.74 &4.69 \\ + &$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 4.78 &4.84 &4.72 &4.99& 4.74 &4.84 &4.86 &4.78 &4.66 \\ + &$^1A_2^\prime (\Val; \pi \ra \pis)$ & 5.75 &5.83 &5.89 &5.91& 5.45 &5.85 &5.82 &5.78 &5.83 \\ + &$^1A_1^\prime (\Val; \pi \ra \pis)$ & 7.24 &7.39 &7.32 &7.34& &7.28 &7.27 &7.24 &7.18 \\ + &$^1E^\prime (\mathrm{R}; n \ra 3s)$ & 7.32 &7.83 &6.87 &7.45& &7.37 &7.41 &7.35 &6.89 \\ + &$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 7.78 & &7.71 &8.13& &7.96 & &7.79 & \\ + &$^1E^\prime (\Val; \pi \ra \pis)$ & 7.94 &7.84 &7.63 &8.14& &7.95 & &7.92 &7.65 \\ + &$^3A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.33 &4.52 &4.32 &4.51& 4.32 & & &4.33 &4.29 \\ + &$^3E^{\prime\prime} (\Val; n \ra \pis)$ & 4.51 &4.71 &4.46 &4.67& 4.47 & & &4.51 &4.42 \\ + &$^3A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.73 &4.65 &4.65 &4.91& 4.43 & & &4.75 &4.59 \\ + &$^3A_1^\prime (\Val; \pi \ra \pis)$ & 4.85 &5.27 &5.12 &4.74& 4.69 & & &4.88 &5.10 \\ + &$^3E^\prime (\Val; \pi \ra \pis)$ & 5.59 &5.91 &5.88 &5.70& 5.61 & & &5.61 &5.82 \\ + &$^3A_2^\prime (\Val; (\pi \ra \pis)$ & 6.62 &6.71 &6.76 &6.59& 6.60 & & &6.63 &6.63 \\ + \end{tabular} \ No newline at end of file