Accurate millimetre and submillimetre rest frequencies for cis- and trans-dithioformic acid, HCSSH

Free Access

Table A.2

Dipole moments of trans-HCSSH and cis-HCSSH.

Basis set	μ_a (Debye)	μ_b (Debye)
trans-HCSSH

aug-cc-pVTZ	1.4788	0.1950
aug-cc-pVQZ	1.4870	0.1957
aug-cc-pV5Z	1.4807	0.1939
CBS^a	1.4800	0.1935
aug-cc-pCVQZ(fc)	1.4863	0.1945
aug-cc-pCVQZ(ae)	1.4822	0.1934
CBS+CV^b	1.4766	0.1924

cis-HCSSH

aug-cc-pVTZ	2.0756	1.6323
aug-cc-pVQZ	2.0896	1.6474
aug-cc-pV5Z	2.0878	1.6448
CBS^a	2.0861	1.6428
aug-cc-pwCVQZ(fc)	2.0883	1.6489
aug-cc-pwCVQZ(ae)	2.0834	1.6464
CBS+CV^b	2.0829	1.6403

Notes. All the values were computed at the CCSD(T) level of theory. ^(a) CBS extrapolation using the additivity assumption shown in Eq. (A.1) without core-valence correction, Δ E_CV. ^(b) Final best estimated values, calculated using the complete additivity assumption shown in Eq. (A.1).

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.