Table 2:

Deviations of local CCSD(T) methods from canonical values^a

compound	E(canonical)/Hartree	ΔEloc = E(local) – E(canonical)/kJ·mol−1
		DLPNO-CCSD(T)	LCCSD(T)	FNO-CCSD(T)
methane	−40.451 694	0.0	−0.8	−3.8
ethane	−79.700 479	0.8	−1.4	−6.0
propane	−118.952 680	1.7	−1.9	−8.4
butane	−158.205 022	2.8	−2.5	−10.7
isobutane	−158.207 365	2.9	−2.3	−10.9
ethylene	−78.463 545	1.7	−1.3	−4.6
propene	−117.719 868	2.8	−1.9	−7.0
(E)-2-butene	−156.975 526	4.0	−2.4	−9.2
(Z)-2-butene	−156.973 808	4.1	−2.4	−9.2
isobutene	−156.969 706	4.1	−2.5	−9.2
1,3-butadiene	−155.744 460	5.4	−2.5	−7.7
ethyne	−77.210 980	2.1	−0.9	−2.9
propyne	−116.471 453	3.1	−1.6	−5.3
1-butyne	−155.723 100	4.2	−2.0	−7.7
benzene	−231.877 470	10.7	−3.3	−9.0
water	−76.363 587	0.6	−0.6	−1.9
carbon dioxide	−188.389 542	6.7	−1.0	−2.0
methanol	−115.593 162	1.6	−1.2	−4.3
ethanol	−154.850 028	2.6	−1.7	−6.5
2-propanol	−194.108 105	3.9	−2.1	−8.9
dimethyl ether	−154.830 590	2.9	−1.7	−6.7
methanal	−114.372 369	2.8	−1.2	−2.9
ethanal	−153.637 717	4.0	−1.6	−5.1
propanone	−192.900 927	5.4	−2.0	−7.4
formic acid	−189.567 679	5.2	−1.2	−3.3
acetic acid	−228.831 260	6.5	−1.5	−5.5
N2	−109.406 974	3.3	−0.6	−1.6
N2O	−184.465 762	9.0	−1.6	−2.3
ammonia	−56.495 715	0.4	−0.8	−2.9
acetonitrile	−132.568 787	3.9	−1.4	−4.5
urea	−225.017 088	6.2	−1.5	−5.5

^aall calculations were done with aug-cc-pVQZ basis set