From db1aeeee0de80941b8ade4219f26c159631e3765 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 28 Feb 2019 14:16:20 +0100 Subject: [PATCH] data plain CIPSI --- Data/G2_cc-pVDZ.dat | 67 +++++++++++++++++++++++++++++++++++++++++++++ Data/G2_cc-pVTZ.dat | 67 +++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 134 insertions(+) create mode 100644 Data/G2_cc-pVDZ.dat create mode 100644 Data/G2_cc-pVTZ.dat diff --git a/Data/G2_cc-pVDZ.dat b/Data/G2_cc-pVDZ.dat new file mode 100644 index 0000000..8d8f26b --- /dev/null +++ b/Data/G2_cc-pVDZ.dat @@ -0,0 +1,67 @@ +Be -14.61741101 +BeH -15.18923334 +C -37.76050114 +C2H2 -77.1109468 +C2H4 -78.35649991 +C2H6 -79.5834817 +CH -38.38025056 +CH2_1A1 -39.02292896 +CH2_3B1 -39.04192746 +CH3 -39.71633284 +CH3Cl -499.44091892 +CH4 -40.38755496 +CN -92.49316793 +CO -113.05534345 +CO2 -188.149784 +CS -435.60599183 +Cl -459.59921683 +Cl2 -919.26412521 +ClF -559.19444863 +ClO -534.57426372 +F -99.52770333 +F2 -199.09818574 +H -0.4992784 +H2CO -114.22021595 +H2O -76.24165057 +H2O2 -151.19382739 +H2S -398.8641923 +H3COH -115.42044081 +H3CSH -438.05482386 +HCN -93.19016189 +HCO -113.57564188 +HCl -460.25501712 +HF -100.22866223 +HOCl -535.22969696 +Li -7.43263686 +Li2 -14.90139263 +LiF -107.15596609 +LiH -8.01472826 +N -54.47835898 +N2 -109.27677437 +N2H4 -111.56718685 +NH -55.09157748 +NH2 -55.73304031 +NH3 -56.4026668 +NO -129.59990735 +Na -161.85420851 +Na2 -323.73377653 +NaCl -621.59018413 +O -74.90996889 +O2 -149.98775604 +OH -75.55967664 +P -340.79165231 +P2 -681.72627866 +PH2 -342.00929124 +PH3 -342.63840859 +S -397.60087998 +S2 -795.33180604 +SO -472.6631306 +SO2 -547.72059833 +Si -288.91550937 +Si2 -577.92881827 +Si2H6 -581.6110694 +SiH2_1A1 -290.13799899 +SiH2_3B1 -290.10837062 +SiH3 -290.74828195 +SiH4 -291.39324391 +SiO -364.08184458 diff --git a/Data/G2_cc-pVTZ.dat b/Data/G2_cc-pVTZ.dat new file mode 100644 index 0000000..32c01e9 --- /dev/null +++ b/Data/G2_cc-pVTZ.dat @@ -0,0 +1,67 @@ +Be -14.62380792 +BeH -15.20308441 +C -37.7810206 +C2H2 -77.18883518 +C2H4 -78.44007967 +C2H6 -79.67630304 +CH -38.41102845 +CH2_1A1 -39.06254161 +CH2_3B1 -39.07822853 +CH3 -39.76151658 +CH3Cl -499.56566900 +CH4 -40.43863394 +CN -92.5699303 +CO -113.15667075 +CO2 -188.32915488 +CS -435.69480669 +Cl -459.67254947 +Cl2 -919.42921917 +ClF -559.38115561 +ClO -534.73620817 +F -99.62048161 +F2 -199.29758048 +H -0.49980981 +H2CO -114.33494314 +H2O -76.33264288 +H2O2 -151.35859879 +H2S -398.93650299 +H3COH -115.5511273 +H3CSH -438.16945291 +HCN -93.27659274 +HCO -113.68378145 +HCl -460.3382695 +HF -100.33872976 +HOCl -535.39624742 +Li -7.44606858 +Li2 -14.93107413 +LiF -107.27867911 +LiH -8.03671476 +N -54.51468703 +N2 -109.37539664 +N2H4 -111.69452439 +NH -55.14104826 +NH2 -55.79409667 +NH3 -56.4737212 +NO -129.71851403 +Na -161.86983034 +Na2 -323.76912633 +NaCl -621.69126301 +O -74.97407535 +O2 -150.13064236 +OH -75.63813567 +P -340.82179911 +P2 -681.81351504 +PH2 -342.05778624 +PH3 -342.69359077 +S -397.65413283 +S2 -795.46379099 +SO -472.81122658 +SO2 -547.97252336 +Si -288.93386799 +Si2 -577.97843816 +Si2H6 -581.69750121 +SiH2_1A1 -290.17162784 +SiH2_3B1 -290.13965157 +SiH3 -290.78701541 +SiH4 -291.43818631 +SiO -364.19634869