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. 2023 Oct 31;127(44):9346–9356. doi: 10.1021/acs.jpca.3c04363

Table 5. Models for the rec-cc-pVTZ C(1s2s) Density (S = 0.456).

  Q(m)
L–1/2(m)
L+1/2(m)
L+3/2(m)
m λi ci/S λi ci/S λi ci/S λi ci/S
1 4.031 1.000 3.386 1.000 3.685 1.000 3.976 1.000
  Inline graphic = 6.3 × 10–1 Inline graphic = 4.3 × 10–1 Inline graphic = 4.9 × 10–1 Inline graphic = 6.0 × 10–1
2 3.273 0.725 2.349 0.441 2.835 0.642 3.284 0.796
  5.098 0.275 4.445 0.559 4.954 0.358 5.454 0.204
  Inline graphic = 1.5 × 10–1 Inline graphic = 1.6 × 10–1 Inline graphic = 1.4 × 10–1 Inline graphic = 2.1 × 10–1
3 2.855 0.524 1.423 0.117 2.334 0.382 2.872 0.615
  4.150 0.332 3.159 0.572 3.958 0.484 4.657 0.342
  5.561 0.144 5.036 0.312 5.699 0.134 6.423 0.043
  Inline graphic = 6.1 × 10–2 Inline graphic = 1.1 × 10–1 Inline graphic = 5.1 × 10–2 Inline graphic = 8.7 × 10–2
4 2.625 0.416 0.854 0.046 1.708 0.155 2.574 0.467
  3.703 0.298 2.622 0.396 3.165 0.485 4.104 0.396
  4.715 0.216 4.027 0.419 4.646 0.307 5.504 0.127
  6.015 0.070 5.646 0.139 6.272 0.053 7.218 0.010
  Inline graphic = 3.1 × 10–2 Inline graphic = 4.8 × 10–2 Inline graphic = 1.9 × 10–2 Inline graphic = 4.0 × 10–2
5 2.544 0.370 0.494 0.023 1.195 0.071 2.273 0.321
  3.369 0.167 2.117 0.187 2.750 0.403 3.596 0.412
  3.941 0.220 3.216 0.416 4.018 0.352 4.874 0.221
  4.877 0.190 4.554 0.306 5.279 0.156 6.180 0.044
  6.191 0.053 6.098 0.068 6.871 0.018 7.879 0.003
  Inline graphic = 2.6 × 10–2 Inline graphic = 2.5 × 10–2 Inline graphic = 9.8 × 10–3 Inline graphic = 2.1 × 10–2
6 2.182 0.143 0.217 0.013 0.957 0.049 1.958 0.201
  2.768 0.281 1.602 0.081 2.534 0.318 3.208 0.416
  3.682 0.266 2.775 0.369 3.609 0.341 4.437 0.276
  4.457 0.156 3.924 0.331 4.732 0.225 5.576 0.093
  5.177 0.119 5.109 0.179 5.920 0.062 6.875 0.013
  6.424 0.035 6.624 0.028 7.503 0.006 8.583 0.001
  Inline graphic = 1.7 × 10–2 Inline graphic = 1.1 × 10–2 Inline graphic = 3.7 × 10–3 Inline graphic = 1.2 × 10–2