Skip to main content
. Author manuscript; available in PMC: 2015 Oct 21.
Published in final edited form as: J Chem Phys. 2014 Jul 21;141(3):034107. doi: 10.1063/1.4887357

TABLE I.

Equilibrium structure of trans-2,3-dideuterooxirane. Distances are in Å, angles in degrees.

Parameters B3LYP/
SNSD		 B3LYP/
AVTZ		 CAM-B3LYP/
SNSD		 CAM-B3LYP/
AVTZ		 B2PLYP/
AVTZ		 MP2/
AVTZ		 best
“cheap”a 		bestCC
(TZ,QZ)/(CT)b 		bestCC
(QZ,5Z)/(CQ)c 		semi-exp
red
Bonds
C-O 1.4320 1.4296 1.4225 1.4198 1.4330 1.4359 1.4303 1.4259 1.4263 1.42726(2)
C-C 1.4670 1.4632 1.4623 1.4581 1.4619 1.4625 1.4602 1.4601 1.4606 1.46082(2)
C-H/D 1.0890 1.0844 1.0878 1.0834 1.0824 1.0819 1.0816 1.0819 1.0817 1.08209(2)
MAE-re(SE)e 0.0059 0.0024 0.0040 0.0038 0.0024 0.0035 0.0014 0.0008 0.0005
∣MAX∣-re(SE)e 0.0069 0.0024 0.0057 0.0075 0.0057 0.0087 0.0031 0.0013 0.0009
MAE-bestCC f 0.0065 0.0029 0.0039 0.0036 0.0029 0.0039 0.0015 0.0004
∣MAX∣bestCC f 0.0073 0.0033 0.0061 0.0066 0.0067 0.0096 0.0040 0.0005
Angles
DCH 115.75 115.65 115.81 115.73 115.94 116.42 116.33 116.16 116.21 116.189(3)
θ 158.06 157.98 157.97 157.88 158.13 158.12 158.45 157.98 158.05 157.951(8)
a

Best-estimated equilibrium structure obtained by means of the “cheap” scheme (Eq. (3)).

b

Best-estimated “bestCC” equilibrium structure (Eq. (1)) using the cc-pVTZ and cc-pVQZ basis sets for the CBS extrapolation and the cc-pCVTZ set for the core-correlation correction.

c

Best-estimated “bestCC” equilibrium structure (Eq. (1)) using the cc-pVQZ and cc-pV5Z basis sets for the CBS extrapolation and the cc-pCVQZ set for the core-correlation correction.

d

Semi-experimental equilibrium structure: Ref.39.

e

Mean absolute error (MAE) and maximum absolute deviations (∣MAX∣) with respect to the semi-experimental equilibrium structure.

f

Mean absolute error (MAE) and maximum absolute deviations (∣MAX∣) with respect to the best-estimated (bestCC (QZ,5Z)/(CQ)) parameters.