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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -4777.3473420 | -4777.6564104 | 0.3090684 | 0.0000000 | 4777.6564104 | ||||||
| cm-1 | 186.1 | 189.0 | -2.9 | ||||||||
| eV | -129998.232 | 0.023 | -129998.209 | -130006.643 | 0.023 | -130006.619 | 8.410 | -0.000 | 8.410 | 0.000 | 130006.643 |