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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Electrostatics > Charges > Mulliken | |
| Charge (e) | |||||
|---|---|---|---|---|---|
| Number | Element | Mulliken | chelpg | AIM | ESP |
| 1 | C | -0.548 | -0.315 | ||
| 2 | C | -0.389 | 0.093 | ||
| 3 | C | -0.309 | -0.039 | ||
| 4 | O | -0.486 | -0.360 | ||
| 5 | C | -0.099 | 0.078 | ||
| 6 | C | -0.384 | -0.112 | ||
| 7 | H | 0.203 | 0.091 | ||
| 8 | H | 0.186 | 0.084 | ||
| 9 | H | 0.188 | 0.082 | ||
| 10 | H | 0.188 | 0.082 | ||
| 11 | H | 0.186 | 0.000 | ||
| 12 | H | 0.186 | 0.000 | ||
| 13 | H | 0.171 | 0.058 | ||
| 14 | H | 0.171 | 0.058 | ||
| 15 | H | 0.200 | 0.059 | ||
| 16 | H | 0.200 | 0.059 | ||
| 17 | H | 0.168 | 0.042 | ||
| 18 | H | 0.168 | 0.042 | ||
| Number | Element | Spin Density |
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