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Table 3

SO: computed g factors.

Basis Δg∥ × 104 g∥ ≡ gs Δg⊥ ≡ gl g⊥ gr × 104
set CAS1a
aVTZ −2.01 2.002118 0.004067 2.006386 −0.17874117 −0.973
aVQZ −2.00 2.002120 0.004042 2.006361 −0.18039897 −0.982
aV5Z −2.00 2.002119 0.003953 2.006272 −0.18194160 −0.991
aCVTZ −1.97 2.002122 0.003926 2.006246 −0.18144838 −0.988
aCVQZ −1.97 2.002123 0.003946 2.006265 −0.18233792 −0.993
CAS2a
aVTZ −2.02 2.002117 0.004181 2.006500 −0.19142510 −1.043
aVQZ −2.01 2.002119 0.004115 2.006434 −0.19396782 −1.056
aV5Z −2.03 2.002117 0.003973 2.006292 −0.19644228 −1.070
aCVTZ −2.00 2.002119 0.003957 2.006276 −0.19574969 −1.066
aCVQZ −1.99 2.002120 0.003952 2.006271 −0.19712948 −1.073
CAS2 (scaled operators)
aVTZ −0.69 2.002250 0.004300 2.006396
aVQZ −0.69 2.002250 0.004207 2.006396
aV5Z −0.68 2.002251 0.004066 2.006385
aCVTZ −0.68 2.002251 0.004066 2.006385
aCVQZ −0.68 2.002251 0.004027 2.006347
CCSD
aCVTZ −0.774 2.002242 0.004386 2.006705 −0.20115261 −1.096
aCVQZ −0.776 2.002241 0.004374 2.006693 −0.20216249 −1.101
aCV5Z −0.778 2.002241 0.004390 2.006709
CCSD(T)
aCVTZ −0.742 2.002245 0.004215 2.006534 −0.20297179 −1.105
aCVQZ −0.743 2.002245 0.004202 2.006521 −0.20410567 −1.112
aCV5Z −0.745 2.002245 0.004217 2.006536
Vibrational correctionsb
(a)(C)VTZ −0.00146 − +0.006123 × 10-2 − −0.0002 −

Notes. g∥ = ge + Δg∥, g⊥ = ge + Δg⊥, ge = 2.002319 the free electron g factor. All values have been computed at CCSD(T)/CBS+core+fT+fQ re (= 1.480205 Å), see text.

(a)

CAS1 space: 10 electrons in 8 orbitals, CAS2 space: 10 electrons in 13 orbitals.

(b)

Obtained using a DVR scheme (see text); fc-CCSD(T)/cc-pVTZ for the potential energy curve, CCSD(T)/aug-cc-pCVTZ for the electronic g-tensor, and fc-CCSD(T)/aug-cc-pVTZ for the rotational g-tensor.

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