Table S2. The CCSD(T) energies (in h), CCSD(T)/aug-cc-pVQZ ZPEs (in cm–1), and spin–orbit splittings (if any, in cm–1) of the species considered in The Quantum Chemical Study of the Electronic States of S2Cl and Its Monovalent Ions by Czernek & Živný. The bond lengths in diatiomic molecules, r, were obtained by an automatic geometry optimization (the OPTG keyword of Molpro 2006.1) at the CCSD(T)/aug-cc-pVQZ level.
species / aug-cc-pV(T+d)Z / aug-cc-pV(Q+d)Z / aug-cc-pV(5+d)Z / ZPE/
SO
X 2A″ ClS2 / -1255.21173388 / -1255.26288192 / -1255.27930721 / 657.3
1 2A′ ClS2 / -1255.16305234 / -1255.21317752 / -1255.22930147 / 582.6
X 1A′ S2Cl+ / -1254.88120553 / -1254.93069528 / -1254.94670649 / 753.4
1 3A″ S2Cl+ / -1254.84512467 / -1254.89296057 / -1254.90840592 / 627.1
X 1A′ ClS2– / -1255.29540502 / -1255.34817194 / -1255.36493963 / 523.4
3A′ ClS2– / -1255.23996224 / -1255.29077989 / -1255.30663643 / 453.2
3Σ–g S2
r=190.24 pm / -795.46837645 / -795.49760386 / -795.50701869 / 361.6
2Πg (Ω=1/2) S2+
r=183.59 pm / -795.12573967 / -795.15311444 / -795.16202568 / 402.4/
-220
2Πg (Ω=3/2) S2–
r=201.55 pm / -795.52635261 / -795.55778698 / -795.56776518 / 290.2
/
-210
2Π (Ω=3/2) SCl
r=199.02 pm / -857.43497763 / -857.46959383 / -857.48056845 / 286.0
/
-418
3Σ– SCl+
r=189.10pm / -857.08582142 / -857.11764886 / -857.12779852 / 341.9
3Σ+ SCl–
r=212.14 pm / -857.52612981 / -857.56306034 / -857.57462438 / 225.0
3Σ+g Cl2
r=200.33 pm / -459.67783272 / -459.69585299 / -459.70126607 / 274.8
3Pg (J=2)
S / -397.65721750 / -397.66862025 / -397.67209837 / -
/
-198
4Su (J=3/2) S+ / -397.28405172 / -397.29156786 / -397.29382067 / -
/
0.0
2Pg (J=3/2) S– / -397.72888303 / -397.74354635 / -397.74790332 / -
/
-147
2Pu (J=3/2)
Cl / -459.70126607 / -459.69585299 / -459.67783272 / -
/
-294
2Pg (J=2)
Cl+ / -459.22189346 / -459.20819672 / -459.22596217 / -
/
-348
1Sg (J=0)
Cl– / -459.80662588 / -459.82839416 / -459.83483435 / -
/
0.0