From daf6fa5e29252850ba0b6599588b572bafdd8515 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Thu, 9 Mar 2023 16:32:27 +0100 Subject: [PATCH] new fig + data + RMSE --- Manuscript/SRGGW.tex | 11 ++++----- Manuscript/fig3.pdf | Bin 19632 -> 18688 bytes Manuscript/fig4.pdf | Bin 44480 -> 37009 bytes Manuscript/fig6.pdf | Bin 13692 -> 13680 bytes data/EAReferences.txt | 51 ++++++++++++++++++++++++++++++++++++++++++ data/EASRGqsGW.txt | 51 ++++++++++++++++++++++++++++++++++++++++++ data/EAqsGW.txt | 51 ++++++++++++++++++++++++++++++++++++++++++ data/IPReferences.txt | 51 ++++++++++++++++++++++++++++++++++++++++++ data/IPSRGqsGW.txt | 51 ++++++++++++++++++++++++++++++++++++++++++ data/IPqsGW.txt | 51 ++++++++++++++++++++++++++++++++++++++++++ 10 files changed, 312 insertions(+), 5 deletions(-) create mode 100644 data/EAReferences.txt create mode 100644 data/EASRGqsGW.txt create mode 100644 data/EAqsGW.txt create mode 100644 data/IPReferences.txt create mode 100644 data/IPSRGqsGW.txt create mode 100644 data/IPqsGW.txt diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index d22db01..a13f199 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -847,11 +847,12 @@ The decrease of the MSE and SDE correspond to a shift of the maximum of the dist \ce{SO2} & 10.48 & 11.47 & 11.38 & 10.85 & 10.82 & 2.24 & 1.84 & 2.82 & 2.74 & 2.68 \\ \ce{C2H3Cl} & 10.17 & 10.13 & 10.39 & 10.27 & 10.24 & -0.61 & -0.79 & -0.66 & -0.65 & -0.65 \\ \hline - MSE & & 0.56 & 0.29 & 0.23 & 0.17 & & -0.25 & 0.02 & 0.04 & 0.04 \\ - MAE & & 0.69 & 0.33 & 0.25 & 0.19 & & 0.31 & 0.16 & 0.13 & 0.12 \\ - SDE & & 0.68 & 0.31 & 0.18 & 0.16 & & 0.43 & 0.29 & 0.23 & 0.22 \\ - Min & & -0.67 & -0.29 & -0.29 & -0.32 & & -2.03 & -0.85 & -0.22 & -0.25 \\ - Max & & 2.34 & 1.56 & 0.57 & 0.42 & & 1.04 & 1.15 & 1.17 & 1.16 \\ + MSE & & 0.56 & 0.29 & 0.23 & 0.17 & & -0.25 & 0.02 & 0.04 & 0.04 \\ + MAE & & 0.69 & 0.33 & 0.25 & 0.19 & & 0.31 & 0.16 & 0.13 & 0.12 \\ + RMSE & & 0.87 & 0.43 & 0.29 & 0.23 & & 0.49 & 0.28 & 0.23 & 0.22 \\ + SDE & & 0.68 & 0.31 & 0.18 & 0.16 & & 0.43 & 0.29 & 0.23 & 0.22 \\ + Min & & -0.67 & -0.29 & -0.29 & -0.32 & & -2.03 & -0.85 & -0.22 & -0.25 \\ + Max & & 2.34 & 1.56 & 0.57 & 0.42 & & 1.04 & 1.15 & 1.17 & 1.16 \\ \end{tabular} \end{ruledtabular} \end{table*} diff --git a/Manuscript/fig3.pdf b/Manuscript/fig3.pdf index 890f2baefc85a70287542fedfb0c4cc9d69e60db..c9d6fac2a9f1e1c7a37b511f77f7b3423ad465c9 100644 GIT binary patch delta 14669 zcmZX)Wl&tv60VKA>)`GI26uONcMa|&K!CyBU4jSq;4TA0a0u=Jg1bB1oKs)bSNER% zr&o3N^Y*)|_K#g%t05aYC9ueulJb#xLtY>dw&7>z72nLn|)k@K(<9mHzyya z4=45eAMaPsxqW%1=Sy2AM=Tjjpn#)&Gm)XCX}yHJM7RBsllmTnmhRuxXL6CVgCf<> z3%~s>b3s2A6^ZLX?~zZ3L2@5^u6iF;2Cl<>V{Z#`C^rMF{u_-Ef~I|M-S0aWA8yl2 z81-B4@6U-hF56;n_lZj&(0hF1JD;e%cDFd{oz9@%=vRd!HBqL(;Z3=^o2ine)svI9 zzBRpZJ(P|GUZH)*&Bp!9FTQV&n07z0&mS2AMS3OUzp8z-nvK+_7y`Oq`8wYt)mNQC z`sWxmd0-Dkf~39gi?cf|y*1>iXo;7>8@5 zUM1I5I1)gHagGJWre%1UulSNMy$2F&4^fxB|fvW|b!h}K?DR_sW8*puoN^t`!sJ#6!qlwyt4kyZ>bVZ?( 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z{&xa`h=TviM1(|B8w6MZ0pWjb2ZIE`kbg6NumI>^3?vE`5cm%hg8XCn{~s?Z3=;Vd z69xYt2K+xhMMVYwJp>E_i~QH15Cr_MhG4J|nE$^_;NNDzV2H^7r+xE}*MFd>;J?NE gf+GKALZJVgi~vX!lu9Y2hAAwB#lj-5u7LHw0OpoK4*&oF diff --git a/data/EAReferences.txt b/data/EAReferences.txt new file mode 100644 index 0000000..ac24f77 --- /dev/null +++ b/data/EAReferences.txt @@ -0,0 +1,51 @@ +Molecule CCSD(T) HF G0W0 +He -2.66 -2.7 -2.66 +Ne -5.09 -5.47 -5.25 +H2 -1.35 -1.33 -1.28 +Li2 0.34 -0.08 0.17 +LiH 0.29 0.2 0.27 +HF -0.66 -0.81 -0.71 +Ar -2.55 -2.97 -2.68 +H2O -0.61 -0.8 -0.68 +LiF 0.35 0.29 0.33 +HCl -0.57 -0.79 -0.64 +BeO 2.17 1.8 2.28 +CO -1.57 -1.8 -1.66 +N2 -2.37 -2.2 -2.1 +CH4 -0.65 -0.79 -0.7 +BH3 -0.09 -0.81 -0.46 +NH3 -0.61 -0.8 -0.68 +BF -0.8 -1.06 -0.9 +BN 3.02 2.97 3.9 +SH2 -0.52 -0.76 -0.6 +F2 0.32 -1.71 -0.53 +MgO 1.4 1.4 1.64 +O3 1.82 1.32 2.19 +C2H2 -0.8 -0.8 -0.71 +HCN -0.53 -0.61 -0.52 +B2H6 -0.52 -0.64 -0.56 +CH2O -0.6 -0.7 -0.61 +C2H4 -1.9 -0.86 -0.75 +SiH4 -0.53 -0.69 -0.59 +PH3 -0.51 -0.71 -0.58 +CH4O -0.59 -0.76 -0.64 +H2NNH2 -0.6 -0.82 -0.69 +HOOH -0.96 -0.89 -0.75 +KH 0.3 0.21 0.28 +Na2 0.36 -0.01 0.26 +HN3 -0.51 -0.75 -0.6 +CO2 -0.88 -1.22 -0.98 +PN -0.02 -0.72 -0.03 +CH2O2 -0.63 -0.79 -0.69 +C4 2.38 0.58 2.24 +C3H6 -0.94 -0.88 -0.75 +C2H3F -0.65 -0.8 -0.69 +C2H4O -0.54 -0.69 -0.56 +C2H6O -0.58 -0.78 -0.65 +C3H8 -0.63 -0.83 -0.7 +NaCl 0.67 0.56 0.64 +P2 0.43 -0.35 0.47 +MgF2 0.29 -0.03 0.15 +OCS -1.43 -1.27 -1.03 +SO2 2.24 1.84 2.82 +C2H3Cl -0.61 -0.79 -0.66 \ No newline at end of file diff --git a/data/EASRGqsGW.txt b/data/EASRGqsGW.txt new file mode 100644 index 0000000..8f8dae4 --- /dev/null +++ b/data/EASRGqsGW.txt @@ -0,0 +1,51 @@ +Molecule s=0.001 s=0.005 s=0.01 s=0.05 s=0.1 s=0.5 s=1 s=5 s=10 s=50 s=100 s=500 s=1000 s=5000 +He -2.7 -2.69 -2.68 -2.67 -2.67 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 +Ne -5.47 -5.45 -5.43 -5.33 -5.28 -5.2 -5.19 -5.19 -5.19 -5.19 -5.19 -5.19 -5.19 -5.19 +H2 -1.33 -1.32 -1.32 -1.31 -1.31 -1.29 -1.28 -1.28 -1.28 -1.28 -1.28 -1.28 -1.28 None +Li2 -0.08 -0.08 -0.08 -0.08 -0.08 -0.06 -0.04 0.1 0.16 0.21 0.21 0.21 0.21 0.21 +LiH 0.2 0.2 0.21 0.21 0.22 0.23 0.24 0.26 0.27 0.27 0.27 0.27 0.27 0.27 +HF -0.81 -0.8 -0.79 -0.77 -0.75 -0.71 -0.7 -0.7 -0.7 -0.7 -0.7 -0.7 -0.7 -0.7 +Ar -2.97 -2.96 -2.95 -2.9 -2.84 -2.7 -2.67 -2.65 -2.65 -2.65 -2.65 -2.65 -2.65 None +H2O -0.79 -0.79 -0.79 -0.76 -0.74 -0.68 -0.67 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66 +LiF 0.29 0.29 0.29 0.3 0.3 0.31 0.32 0.33 0.33 0.33 0.33 0.33 0.33 0.33 +HCl -0.79 -0.79 -0.79 -0.77 -0.75 -0.67 -0.65 -0.63 -0.63 -0.63 -0.63 -0.63 -0.63 -0.68 +BeO 1.82 1.84 1.86 1.9 1.91 1.97 2.02 2.11 2.13 2.13 2.13 2.13 2.13 None +CO -1.8 -1.8 -1.79 -1.77 -1.75 -1.68 -1.65 -1.63 -1.63 -1.63 -1.62 -1.62 -1.62 None +N2 -2.2 -2.2 -2.19 -2.18 -2.17 -2.12 -2.11 -2.1 -2.1 -2.1 -2.1 -2.1 -2.1 None +CH4 -0.79 -0.79 -0.79 -0.77 -0.76 -0.71 -0.7 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 None +BH3 -0.81 -0.81 -0.8 -0.74 -0.67 -0.44 -0.36 -0.3 -0.3 -0.3 -0.3 -0.3 -0.3 -0.3 +NH3 -0.8 -0.8 -0.79 -0.77 -0.76 -0.69 -0.67 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66 +BF -1.06 -1.05 -1.05 -1.03 -1.01 -0.94 -0.91 -0.87 -0.87 -0.87 -0.87 -0.87 -0.86 -0.86 +BN 2.99 3.05 3.1 3.23 3.28 3.34 3.37 3.43 3.44 3.44 3.44 3.44 3.44 3.44 +SH2 -0.76 -0.76 -0.76 -0.74 -0.72 -0.65 -0.61 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 +F2 -1.61 -1.37 -1.18 -0.6 -0.38 -0.05 0.02 0.07 0.07 0.07 0.07 0.07 0.07 None +MgO 1.41 1.46 1.49 1.59 1.62 1.63 1.64 1.69 1.7 1.71 1.71 1.71 1.71 None +O3 1.41 1.63 1.78 2.09 2.14 2.14 2.14 2.17 2.17 2.17 2.17 2.17 2.17 2.17 +C2H2 -0.8 -0.8 -0.8 -0.79 -0.78 -0.74 -0.72 -0.71 -0.71 -0.71 -0.71 -0.71 -0.71 -0.71 +HCN -0.61 -0.6 -0.6 -0.59 -0.59 -0.57 -0.55 -0.54 -0.54 -0.54 -0.54 -0.54 -0.54 None +B2H6 -0.64 -0.64 -0.64 -0.63 -0.62 -0.58 -0.57 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 +CH2O -0.7 -0.69 -0.69 -0.68 -0.68 -0.65 -0.63 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62 +C2H4 -0.86 -0.86 -0.86 -0.84 -0.83 -0.78 -0.76 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 +SiH4 -0.69 -0.68 -0.68 -0.67 -0.66 -0.62 -0.6 -0.58 -0.58 -0.58 -0.58 -0.58 -0.58 -0.58 +PH3 -0.71 -0.71 -0.71 -0.7 -0.69 -0.62 -0.6 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57 +CH4O -0.75 -0.75 -0.75 -0.73 -0.71 -0.66 -0.64 -0.63 -0.63 -0.63 -0.63 -0.63 -0.63 -0.63 +H2NNH2 -0.82 -0.82 -0.81 -0.79 -0.77 -0.7 -0.67 -0.66 -0.66 -0.66 -0.66 -0.65 -0.65 -0.65 +HOOH -0.89 -0.88 -0.87 -0.84 -0.82 -0.75 -0.73 -0.72 -0.72 -0.72 -0.72 -0.72 -0.72 -0.72 +KH 0.21 0.21 0.21 0.22 0.23 0.25 0.26 0.27 0.28 0.28 0.28 0.28 0.28 0.28 +Na2 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.04 0.17 0.24 0.29 0.3 0.3 0.3 0.3 +HN3 -0.75 -0.75 -0.75 -0.72 -0.69 -0.61 -0.58 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 +CO2 -1.22 -1.21 -1.2 -1.15 -1.11 -1. -0.97 -0.95 -0.95 -0.95 -0.95 -0.95 -0.95 -0.95 +PN -0.71 -0.67 -0.63 -0.5 -0.41 -0.19 -0.1 0. 0. 0. 0. 0. 0. 0. +CH2O2 -0.79 -0.79 -0.78 -0.77 -0.75 -0.7 -0.68 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67 +C4 0.6 0.67 0.74 1.12 1.39 1.99 2.16 2.29 2.3 2.3 2.3 2.3 2.3 2.3 +C3H6 -0.88 -0.88 -0.87 -0.86 -0.84 -0.78 -0.75 -0.73 -0.73 -0.73 -0.73 -0.73 -0.73 -0.73 +C2H3F -0.79 -0.79 -0.78 -0.77 -0.76 -0.72 -0.7 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 +C2H4O -0.68 -0.68 -0.67 -0.66 -0.65 -0.6 -0.58 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57 +C2H6O -0.77 -0.77 -0.77 -0.75 -0.73 -0.66 -0.64 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62 +C3H8 -0.83 -0.83 -0.83 -0.81 -0.79 -0.72 -0.69 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67 +NaCl 0.56 0.56 0.56 0.57 0.58 0.61 0.62 0.64 0.64 0.64 0.64 0.64 0.64 None +P2 -0.35 -0.33 -0.31 -0.19 -0.09 0.21 0.32 0.45 0.47 0.47 0.47 0.47 0.47 None +MgF2 -0.03 -0.01 -0.01 0.04 0.07 0.15 0.18 0.21 0.21 0.21 0.21 0.21 0.21 0.21 +OCS -1.26 -1.25 -1.24 -1.22 -1.19 -1.08 -1.03 -0.98 -0.98 -0.98 -0.98 -0.98 -0.98 -0.98 +SO2 1.88 1.99 2.08 2.35 2.47 2.66 2.68 2.68 2.68 2.68 2.68 2.68 2.68 2.68 +C2H3Cl -0.79 -0.79 -0.79 -0.77 -0.76 -0.7 -0.68 -0.65 -0.65 -0.65 -0.65 -0.65 -0.65 -0.65 \ No newline at end of file diff --git a/data/EAqsGW.txt b/data/EAqsGW.txt new file mode 100644 index 0000000..3348f63 --- /dev/null +++ b/data/EAqsGW.txt @@ -0,0 +1,51 @@ +Molecule eta=5 eta=1 eta=0.5 eta=0.1 eta=0.05 eta=0.01 eta=0.005 eta=0.001 eta=0 +He -2.68 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 +Ne -5.41 -5.24 -5.2 -5.19 -5.19 -5.19 -5.18 -5.19 -5.19 +H2 -1.32 -1.3 -1.29 -1.28 -1.28 None None None None +Li2 -0.08 -0.06 -0.01 0.18 0.21 0.22 0.21 None None +LiH 0.21 0.23 0.24 0.27 0.27 0.27 None None None +HF -0.79 -0.73 -0.71 -0.7 None -0.7 None None None +Ar -2.94 -2.76 -2.68 -2.64 -2.64 -2.64 None None None +H2O -0.78 -0.71 -0.67 -0.65 -0.65 -0.65 None None None +LiF 0.29 0.31 0.32 0.33 0.33 0.33 None None None +HCl -0.78 -0.7 -0.66 -0.63 -0.63 -0.63 None None None +BeO 1.86 1.96 2.03 2.1 2.1 2.1 None None None +CO -1.79 -1.7 -1.66 -1.61 -1.61 -1.61 None None None +N2 -2.19 -2.14 -2.11 -2.1 -2.1 -2.1 None None None +CH4 -0.78 -0.73 -0.7 -0.68 -0.68 -0.68 None None None +BH3 -0.78 -0.53 -0.39 -0.29 -0.29 -0.28 -0.28 None None +NH3 -0.79 -0.72 -0.68 -0.66 -0.66 -0.66 None None None +BF -1.04 -0.97 -0.91 -0.87 -0.86 -0.86 None None None +BN 3.12 3.32 3.38 3.41 3.43 3.49 None None None +SH2 -0.75 -0.67 -0.62 -0.58 -0.58 -0.58 None None None +F2 -1.09 -0.16 0.05 0.1 0.08 None None None None +MgO 1.51 1.63 1.66 1.72 1.73 1.71 None None None +O3 1.82 2.17 2.21 2.23 2.22 2.25 None None None +C2H2 -0.79 -0.75 -0.73 -0.71 -0.71 None None None None +HCN -0.6 -0.57 -0.56 -0.55 -0.55 None None None None +B2H6 -0.64 -0.6 -0.57 -0.55 -0.55 -0.55 -0.55 None None +CH2O -0.69 -0.66 -0.64 -0.62 -0.62 -0.62 None None None +C2H4 -0.85 -0.8 -0.76 -0.73 -0.73 None None None None +SiH4 -0.68 -0.63 -0.6 -0.57 -0.57 -0.73 -0.57 None None +PH3 -0.71 -0.64 -0.6 -0.56 -0.56 None -0.56 None None +CH4O -0.74 -0.68 -0.65 -0.62 -0.62 -0.56 -0.62 None None +H2NNH2 -0.81 -0.72 -0.68 -0.65 -0.65 -0.65 None None None +HOOH -0.87 -0.78 -0.74 -0.72 -0.72 None None None None +KH 0.21 0.24 0.26 0.28 0.28 -0.72 None None None +Na2 -0.01 0.02 0.07 0.27 0.3 None 0.3 None None +HN3 -0.74 -0.64 -0.59 -0.56 -0.56 None None None None +CO2 -1.19 -1.05 -0.99 -0.95 -0.95 0.31 None None None +PN -0.61 -0.27 -0.11 0.02 0.03 0.01 None None None +CH2O2 -0.78 -0.72 -0.69 -0.66 -0.66 -0.66 None None None +C4 0.83 1.75 2.08 2.29 2.29 2.27 None None None +C3H6 -0.87 -0.8 -0.76 -0.73 -0.73 -0.73 None None None +C2H3F -0.78 -0.73 -0.7 -0.68 -0.68 -0.68 -0.68 None None +C2H4O -0.67 -0.62 -0.59 -0.57 -0.56 -0.56 None None None +C2H6O -0.76 -0.69 -0.65 -0.62 -0.62 None -0.62 None None +C3H8 -0.82 -0.75 -0.7 -0.67 -0.67 None None None None +NaCl 0.56 0.6 0.62 0.64 None None None None None +P2 -0.28 0.1 0.3 0.48 0.49 0.51 None None None +MgF2 0. 0.12 0.17 0.21 0.21 0.2 None None None +OCS -1.24 -1.12 -1.04 -0.97 -0.97 None None None None +SO2 2.13 2.61 2.71 2.74 2.74 2.76 None None None +C2H3Cl -0.78 -0.72 -0.68 -0.65 -0.65 -0.65 None None None \ No newline at end of file diff --git a/data/IPReferences.txt b/data/IPReferences.txt new file mode 100644 index 0000000..e7221e1 --- /dev/null +++ b/data/IPReferences.txt @@ -0,0 +1,51 @@ +Molecule CCSD(T) HF G0W0 +He 24.54 24.98 24.59 +Ne 21.47 23.15 21.46 +H2 16.4 16.16 16.49 +Li2 5.25 4.96 5.38 +LiH 8.02 8.21 8.22 +HF 16.15 17.69 16.25 +Ar 15.6 16.08 15.72 +H2O 12.69 13.88 12.9 +LiF 11.47 12.91 11.4 +HCl 12.67 12.98 12.78 +BeO 9.95 10.45 9.74 +CO 13.99 15.11 14.8 +N2 15.54 16.68 17.1 +CH4 14.39 14.83 14.76 +BH3 13.31 13.59 13.68 +NH3 10.91 11.69 11.22 +BF 11.15 11.04 11.34 +BN 12.05 11.55 11.76 +SH2 10.39 10.49 10.51 +F2 15.81 18.15 16.35 +MgO 7.97 8.75 8.4 +O3 12.85 13.29 13.56 +C2H2 11.45 11.16 11.57 +HCN 13.76 13.5 13.86 +B2H6 12.27 12.84 12.81 +CH2O 10.93 12.09 11.39 +C2H4 10.69 10.26 10.74 +SiH4 12.79 13.23 13.22 +PH3 10.6 10.6 10.79 +CH4O 11.09 12.3 11.55 +H2NNH2 9.49 10.38 9.84 +HOOH 11.51 13.17 11.96 +KH 6.32 6.61 6.44 +Na2 4.93 4.53 4.98 +HN3 10.77 11. 11.12 +CO2 13.8 14.82 14.24 +PN 11.9 12. 12.33 +CH2O2 11.54 12.94 12. +C4 11.43 11.61 11.77 +C3H6 10.83 11.25 11.2 +C2H3F 10.63 10.48 10.84 +C2H4O 10.29 11.64 10.84 +C2H6O 10.82 12.05 11.37 +C3H8 12.13 12.73 12.61 +NaCl 9.1 9.6 9.2 +P2 10.72 10.05 10.49 +MgF2 13.93 15.46 13.94 +OCS 11.23 11.44 11.52 +SO2 10.48 11.47 11.38 +C2H3Cl 10.17 10.13 10.39 \ No newline at end of file diff --git a/data/IPSRGqsGW.txt b/data/IPSRGqsGW.txt new file mode 100644 index 0000000..52cb9cb --- /dev/null +++ b/data/IPSRGqsGW.txt @@ -0,0 +1,51 @@ +Molecule s=0.001 s=0.005 s=0.01 s=0.05 s=0.1 s=0.5 s=1 s=5 s=10 s=50 s=100 s=500 s=1000 s=5000 +He 25.18 25.48 25.58 25.55 25.32 24.71 24.58 24.54 24.54 24.54 24.54 24.55 24.55 24.55 +Ne 23.36 23.51 23.49 22.91 22.52 21.79 21.65 21.59 21.59 21.59 21.59 21.59 21.59 21.6 +H2 16.22 16.38 16.51 16.82 16.9 16.71 16.57 16.45 16.45 16.45 16.45 16.45 16.45 None +Li2 4.96 4.97 4.97 5.02 5.07 5.26 5.35 5.44 5.41 5.37 5.37 5.37 5.37 5.37 +LiH 8.23 8.29 8.34 8.54 8.63 8.66 8.56 8.25 8.18 8.15 8.15 8.15 8.15 8.15 +HF 17.81 17.97 18.01 17.72 17.41 16.66 16.48 16.34 16.34 16.34 16.34 16.34 16.34 16.34 +Ar 16.11 16.21 16.29 16.39 16.31 15.87 15.73 15.63 15.63 15.63 15.63 15.63 15.63 None +H2O 13.96 14.12 14.19 14.11 13.91 13.26 13.06 12.88 12.88 12.88 12.88 12.88 12.88 12.88 +LiF 13.01 13.14 13.19 13.05 12.83 12.17 11.91 11.6 11.58 11.58 11.58 11.58 11.58 11.58 +HCl 13. 13.08 13.16 13.34 13.33 13.01 12.87 12.73 12.72 12.72 12.72 12.72 12.72 None +BeO 10.49 10.59 10.65 10.81 10.82 10.65 10.51 10.22 10.18 10.18 10.18 10.18 10.18 None +CO 15.18 15.33 15.42 15.47 15.33 14.71 14.49 14.33 14.33 14.33 14.33 14.33 14.33 None +N2 16.75 16.93 17.07 17.4 17.18 16.3 16.06 15.92 15.91 15.91 15.91 15.91 15.91 None +CH4 14.89 15.05 15.16 15.38 15.35 14.92 14.75 14.63 14.63 14.63 14.63 14.63 14.63 14.63 +BH3 13.64 13.78 13.89 14.17 14.2 13.9 13.73 13.59 13.59 13.59 13.59 13.59 13.59 13.59 +NH3 11.75 11.89 11.98 12.08 11.98 11.48 11.29 11.11 11.1 11.1 11.1 11.1 11.1 11.1 +BF 11.08 11.16 11.22 11.41 11.47 11.44 11.35 11.19 11.17 11.17 11.17 11.17 11.18 11.18 +BN 11.58 11.67 11.75 12.04 12.16 12.19 12.08 11.91 11.9 11.9 11.9 11.9 11.9 11.9 +SH2 10.5 10.57 10.63 10.86 10.91 10.73 10.61 10.46 10.45 10.45 10.45 10.45 10.45 10.45 +F2 18.33 18.52 18.52 18.01 17.55 16.53 16.32 16.22 16.22 16.22 16.22 16.22 16.22 None +MgO 8.77 8.86 8.93 9.16 9.24 9.07 8.92 8.5 8.39 8.36 8.36 8.36 8.36 None +O3 13.39 13.6 13.74 13.97 13.95 13.71 13.56 13.29 13.27 13.27 13.27 13.27 13.27 13.27 +C2H2 11.2 11.31 11.4 11.71 11.81 11.69 11.58 11.44 11.43 11.43 11.43 11.43 11.43 11.43 +HCN 13.55 13.69 13.8 14.12 14.2 14. 13.86 13.73 13.73 13.73 13.73 13.73 13.73 None +B2H6 12.9 13.05 13.17 13.43 13.44 13.02 12.81 12.64 12.64 12.64 12.64 12.64 12.64 12.64 +CH2O 12.17 12.32 12.4 12.37 12.21 11.62 11.42 11.25 11.25 11.25 11.25 11.25 11.25 11.25 +C2H4 10.29 10.39 10.49 10.81 10.93 10.87 10.78 10.67 10.67 10.67 10.67 10.67 10.67 10.67 +SiH4 13.27 13.39 13.49 13.75 13.81 13.53 13.32 13.11 13.11 13.11 13.11 13.11 13.11 13.11 +PH3 10.63 10.71 10.78 11.03 11.11 11.01 10.88 10.73 10.73 10.73 10.73 10.73 10.73 10.73 +CH4O 12.38 12.54 12.63 12.6 12.42 11.75 11.55 11.4 11.39 11.39 11.39 11.39 11.39 11.39 +H2NNH2 10.44 10.59 10.68 10.76 10.64 10.09 9.9 9.74 9.73 9.73 9.73 9.73 9.73 9.73 +HOOH 13.27 13.45 13.51 13.34 13.05 12.22 12. 11.86 11.86 11.86 11.86 11.86 11.86 11.86 +KH 6.63 6.68 6.73 6.91 7. 7.02 6.92 6.6 6.47 6.38 6.38 6.38 6.38 6.38 +Na2 4.54 4.54 4.55 4.6 4.64 4.82 4.92 5.05 5.04 5.01 5.01 5.01 5.01 5.01 +HN3 11.06 11.21 11.32 11.52 11.5 11.19 11.04 10.9 10.89 10.89 10.89 10.89 10.89 10.89 +CO2 14.92 15.12 15.21 15.22 15.04 14.4 14.19 14.06 14.06 14.06 14.06 14.06 14.06 14.06 +PN 12.02 12.1 12.17 12.45 12.56 12.54 12.4 12.11 12.09 12.09 12.09 12.09 12.09 12.09 +CH2O2 13.03 13.19 13.27 13.21 13. 12.32 12.09 11.89 11.88 11.88 11.88 11.88 11.88 11.88 +C4 11.65 11.77 11.87 12.12 12.15 11.88 11.71 11.55 11.54 11.54 11.54 11.54 11.54 11.54 +C3H6 11.29 11.41 11.51 11.72 11.71 11.32 11.16 11.03 11.03 11.03 11.03 11.03 11.03 11.03 +C2H3F 10.54 10.67 10.76 11.02 11.06 10.89 10.79 10.69 10.69 10.68 10.69 10.69 10.69 10.69 +C2H4O 11.71 11.86 11.93 11.91 11.74 11.1 10.87 10.67 10.66 10.66 10.66 10.66 10.66 10.66 +C2H6O 12.13 12.29 12.38 12.39 12.21 11.54 11.32 11.16 11.15 11.15 11.15 11.15 11.15 11.15 +C3H8 12.79 12.95 13.07 13.28 13.24 12.76 12.58 12.46 12.46 12.46 12.46 12.46 12.46 12.46 +NaCl 9.62 9.67 9.72 9.86 9.86 9.61 9.46 9.2 9.17 9.16 9.16 9.16 9.16 None +P2 10.06 10.09 10.13 10.34 10.46 10.57 10.53 10.41 10.4 10.4 10.4 10.4 10.4 None +MgF2 15.56 15.71 15.75 15.57 15.33 14.62 14.36 14.08 14.07 14.07 14.07 14.07 14.07 14.07 +OCS 11.48 11.57 11.64 11.82 11.83 11.6 11.47 11.33 11.33 11.32 11.32 11.32 11.32 11.32 +SO2 11.52 11.63 11.72 11.91 11.86 11.37 11.14 10.85 10.83 10.82 10.82 10.82 10.82 10.82 +C2H3Cl 10.16 10.26 10.35 10.63 10.7 10.5 10.37 10.24 10.24 10.24 10.24 10.24 10.24 10.24 \ No newline at end of file diff --git a/data/IPqsGW.txt b/data/IPqsGW.txt new file mode 100644 index 0000000..8c23604 --- /dev/null +++ b/data/IPqsGW.txt @@ -0,0 +1,51 @@ +Molecule eta=5 eta=1 eta=0.5 eta=0.1 eta=0.05 eta=0.01 eta=0.005 eta=0.001 eta=0 +He 25.51 24.93 24.68 24.58 24.62 24.66 24.66 24.66 24.66 +Ne 23.3 22.2 21.93 21.83 21.83 21.84 21.71 21.85 21.84 +H2 16.56 16.72 16.58 16.45 16.43 None None None None +Li2 4.99 5.2 5.33 5.4 5.4 5.4 5.38 None None +LiH 8.38 8.6 8.49 8.25 8.24 8.27 None None None +HF 17.89 17.01 16.68 16.45 None 16.43 None None None +Ar 16.29 16.01 15.8 15.61 15.56 15.63 None None None +H2O 14.13 13.52 13.21 12.98 12.96 12.95 None None None +LiF 13.12 12.44 12.07 11.75 11.73 11.73 None None None +HCl 13.19 13.09 12.91 12.77 12.77 12.75 None None None +BeO 10.67 10.68 10.52 10.32 10.3 10.29 None None None +CO 15.4 14.91 14.57 14.34 14.33 14.34 None None None +N2 17.11 16.62 16.2 15.93 15.92 15.92 None None None +CH4 15.18 15.04 14.82 14.67 14.66 14.64 None None None +BH3 13.94 13.96 13.77 13.62 13.62 13.59 13.58 None None +NH3 11.98 11.65 11.39 11.18 11.16 11.15 None None None +BF 11.26 11.42 11.32 11.19 11.18 11.16 None None None +BN 11.81 12.15 12.06 11.89 11.88 11.94 None None None +SH2 10.68 10.75 10.62 10.5 10.5 10.52 None None None +F2 18.34 17.01 16.58 16.27 16.22 None None None None +MgO 8.98 9.15 8.91 8.54 8.51 8.48 None None None +O3 13.75 13.79 13.67 13.34 13.31 13.32 None None None +C2H2 11.46 11.69 11.58 11.46 11.45 None None None None +HCN 13.86 14.03 13.89 13.75 13.74 None None None None +B2H6 13.21 13.11 12.86 12.67 12.66 12.65 12.65 None None +CH2O 12.35 11.84 11.54 11.33 11.32 11.32 None None None +C2H4 10.55 10.85 10.79 10.7 10.7 None None None None +SiH4 13.53 13.56 13.34 13.15 13.14 10.69 13.16 None None +PH3 10.83 11. 10.88 10.76 10.76 None 10.77 None None +CH4O 12.58 12.01 11.7 11.49 11.48 10.77 11.48 None None +H2NNH2 10.67 10.28 10.01 9.81 9.8 9.79 None None None +HOOH 13.42 12.56 12.19 11.95 11.94 None None None None +KH 6.76 6.96 6.85 6.5 6.46 11.93 None None None +Na2 4.56 4.77 4.92 5.03 5.04 None 5.05 None None +HN3 11.34 11.27 11.09 10.92 10.9 None None None None +CO2 15.17 14.65 14.35 14.12 14.1 5.05 None None None +PN 12.23 12.5 12.4 12.12 12.08 12.02 None None None +CH2O2 13.21 12.58 12.23 11.97 11.96 11.95 None None None +C4 11.91 11.94 11.76 11.57 11.54 11.51 None None None +C3H6 11.54 11.43 11.22 11.07 11.06 11.06 None None None +C2H3F 10.81 10.93 10.83 10.73 10.72 10.72 10.71 None None +C2H4O 11.89 11.33 11. 10.74 10.73 10.73 None None None +C2H6O 12.35 11.79 11.47 11.25 11.24 None 11.24 None None +C3H8 13.09 12.9 12.66 12.51 12.5 None None None None +NaCl 9.75 9.66 9.47 9.25 None None None None None +P2 10.18 10.49 10.48 10.43 10.43 10.45 None None None +MgF2 15.67 14.92 14.54 14.23 14.21 14.24 None None None +OCS 11.67 11.65 11.5 11.37 11.38 None None None None +SO2 11.75 11.52 11.18 10.85 10.84 10.86 None None None +C2H3Cl 10.41 10.53 10.4 10.27 10.27 10.26 None None None \ No newline at end of file