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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 | -2448.5931581 | -2448.8735316 | 0.2803735 | 0.0000000 | 2448.8735316 | ||||||
| cm-1 | 422.6 | 393.8 | 28.8 | ||||||||
| eV | -66629.608 | 0.052 | -66629.556 | -66637.238 | 0.049 | -66637.189 | 7.629 | 0.004 | 7.633 | 0.000 | 66637.238 |