22 lines
871 B
Plaintext
22 lines
871 B
Plaintext
## F2 + He
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# HF correction PBE
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-2.85570466771188 -0.0112667838948910
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-198.698792752661 -0.1596345827582842
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-201.554497420371 -0.1709013666531826
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1.9 10^-12 7 10^-15
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# F2 + Ne
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# HF
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-128.4963497306184 -0.1039022285466806
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-198.698792752661 -0.1596345827582842
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-327.195142483279 -0.2635368113049532
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3.4 10^-13 1.1 10^-14
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# N2 ROHF PBE-UEG-xi-ROHF PBE-ONT-xi-ROHF
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-54.3898707291144 -0.0230740500348705 -0.0247392466968251
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-108.1790794412006 -0.0715505833610001
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-0.60066 0.0254024832912591
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# CASSCF PBE-UEG-xi-CAS PBE-UEG-Xi-CAS PBE-ONT-xi-CAS PBE-ONT-Xi-CAS
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-108.779741458229 -0.0691133629633014 -0.0461481000697329 -0.0509457188492165 -0.0494784933936403
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2 10^-13 0.0229652628935603 8. 10^-15 0.0014672254555662 9.9 10^{-15}
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