. 2021 Oct 20;17(11):7290–7311. doi: 10.1021/acs.jctc.1c00788

jul-cc-pVDZ Levels of Theory and upon LRA Correction and Comparison to the Experimental Rotational Constants^a.

	rev-DSDPBEP86	PW6B95	rev-DSDPBEP86-LRA	PW6B95-LRA
S1C2	1.8201	1.8162	1.8146	1.8145
C2C3	1.5289	1.5254	1.5261	1.5257
C3C4	1.5375	1.5325	1.5347	1.5327
C4O5	1.3361	1.3307	1.3322	1.3322
O5H6	0.9808	0.9801	0.9819	0.9818
C4O7	1.2063	1.2047	1.2027	1.2041
C3N8	1.4625	1.4567	1.4591	1.4608
S1H9	1.3404	1.3461	1.3404^b	1.3461^b
N8H10	1.0171	1.0173	1.0149	1.0139
N8H11	1.0118	1.0114	1.0096	1.0081
C3H12	1.0959	1.0984	1.0933	1.0919
C2H13	1.0916	1.0938	1.0889	1.0874
C2H14	1.0883	1.0914	1.0857	1.0850
S1C2C3	113.00	112.94	113.0	112.94
C2C3C4	110.24	110.21	110.22	110.08
C3C4O5	114.01	113.86	113.93	113.80
C4O5H6	104.91	104.96	104.91	105.11
C3C4O7	122.90	122.96	122.82	122.90
C4C3N8	109.44	109.16	109.44	109.16
C2S1H9	95.96	95.65	95.96^b	95.65^b
C3N8H10	109.44	109.35	109.23	109.36
C3N8H11	111.45	111.87	111.23	111.88
C4C3H12	104.97	104.77	104.97	104.75
S1C2H13	105.54	105.87	105.44	105.76
S1C2H14	109.37	109.52	109.27	109.40
S1C2C3C4	–67.80	–68.27	n.a.	n.a.
C2C3C4O5	146.94	148.82	n.a.	n.a.
C3C4O5H6	–4.84	–5.77	n.a.	n.a.
O5C4C3O7	–178.48	–178.70	n.a.	n.a.
C2C4C3N8	–128.37	–128.69	n.a.	n.a.
C3C2S1H9	71.73	71.20	n.a.	n.a.
C4C3N8H10	88.47	88.82	n.a.	n.a.
H10C3N8H11	119.38	119.50	n.a.	n.a.
N8C4C3H12	–115.45	–115.27	n.a.	n.a.
C3S1C2H13	119.95	120.33	n.a.	n.a.
H13S1C2H14	116.80	116.88	n.a.	n.a.
A	3044.272	3081.357	3062.788	3080.929
B	1599.210	1606.108	1616.886	1615.949
C	1322.812	1325.263	1333.082	1328.950
MAD %^c	0.66	0.28	0.34	0.37

Bond lengths in Å and angles in °. Rotational constants in MHz.

Not parameterized, uncorrected value.

Percentage mean absolute deviation from experimental data:⁸⁵A = 3071.437 MHz, B = 1606.5366 MHz, C = 1331.8019 MHz. Theoretical equilibrium rotational constants augmented by vibrational contributions evaluated at the PW6B95/jul-cc-pV(D+d)Z level: ΔA^vib = −29.267 MHz, ΔB^vib = −11.122 MHz, ΔC^vib = −9.114 MHz.

Table 6. Equilibrium Geometries and Ground-State Rotational Constants of Cysteine at Rev-DSDPBEP86/jun-cc-pVTZ and PW6B95/jul-cc-pVDZ Levels of Theory and upon LRA Correction and Comparison to the Experimental Rotational Constantsa.

Table 6. Equilibrium Geometries and Ground-State Rotational Constants of Cysteine at Rev-DSDPBEP86/jun-cc-pVTZ and PW6B95/jul-cc-pVDZ Levels of Theory and upon LRA Correction and Comparison to the Experimental Rotational Constants^a.