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

Table 6. L–1/2(m) Models for cc-pVTZ H(1s)H(1s) Densities with Various R.

  R = 4.928, S = 0.100
 R = 7.725, S = 0.010
 R = 9.995, S = 0.001
m Bi λi ci/S Bi λi ci/S Bi λi ci/S
1 +0.000 +0.015 1.000 +0.000 –0.239 1.000 +0.000 –0.262 1.000
  Inline graphic = 3.6 × 10–3 Inline graphic = 2.2 × 10–4 Inline graphic = 1.0 × 10–5
2 –1.142 +0.282 0.500 –1.287 +0.019 0.500 –0.990 –0.125 0.500
  +1.142 +0.282 0.500 +1.287 +0.019 0.500 +0.990 –0.125 0.500
  Inline graphic = 1.8 × 10–3 Inline graphic = 9.1 × 10–5 Inline graphic = 3.9 × 10–6
3 –1.382 +0.709 0.274 –2.320 +0.657 0.133 –2.743 +0.561 0.062
  +0.000 –0.182 0.452 +0.000 –0.165 0.734 +0.000 –0.193 0.875
  +1.382 +0.709 0.274 +2.320 +0.657 0.133 +2.743 +0.561 0.062
  Inline graphic = 1.1 × 10–3 Inline graphic = 3.6 × 10–5 Inline graphic = 9.6 × 10–7
4 –1.763 +0.913 0.168 –2.323 +0.670 0.132 –2.744 +0.561 0.062
  +0.000 –0.163 0.510 +0.000 –0.184 0.717 +0.000 +3.312 –0.0001
  +0.000 +0.662 0.155 +0.000 +0.583 0.018 +0.000 –0.192 0.875
  +1.763 +0.913 0.168 +2.323 +0.670 0.132 +2.744 +0.561 0.062
  Inline graphic = 8.0 × 10–4 Inline graphic = 3.6 × 10–5 Inline graphic = 9.6 × 10–7
5 –2.229 +1.761 0.030 –3.276 +1.640 0.013 –4.252 +1.696 0.002
  –1.137 +0.554 0.290 –1.982 +0.531 0.146 –2.607 +0.541 0.062
  +0.000 –0.273 0.361 +0.000 –0.198 0.683 +0.000 –0.196 0.870
  +1.137 +0.554 0.290 +1.982 +0.531 0.146 +2.607 +0.541 0.062
  +2.229 +1.761 0.030 +3.276 +1.640 0.013 +4.252 +1.696 0.002
  Inline graphic = 3.1 × 10–4 Inline graphic = 1.1 × 10–5 Inline graphic = 1.8 × 10–7
6 –2.138 +1.915 0.025 –3.327 +1.785 0.010      
  –1.368 +0.596 0.220 –2.037 +0.550 0.144      
  +0.000 –0.186 0.445 +0.000 –0.195 0.689      
  +0.000 +0.872 0.064 +0.000 +0.886 0.002      
  +1.368 +0.596 0.220 +2.037 +0.550 0.144      
  +2.138 +1.915 0.025 +3.327 +1.785 0.010      
  Inline graphic = 2.7 × 10–4 Inline graphic = 9.0 × 10–6