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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -353.5306407 | -353.9760419 | 0.4454011 | 0.0000000 | 353.9760419 | ||||||
cm-1 | 2557.1 | 2256.7 | 300.4 | ||||||||
eV | -9620.058 | 0.317 | -9619.741 | -9632.178 | 0.280 | -9631.898 | 12.120 | 0.037 | 12.157 | 0.000 | 9632.178 |