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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 | -290.3397197 | -290.6173782 | 0.2776586 | 0.0000000 | 290.6173782 | ||||||
cm-1 | 4672.2 | 4472.5 | 199.7 | ||||||||
eV | -7900.546 | 0.579 | -7899.966 | -7908.101 | 0.555 | -7907.547 | 7.555 | 0.025 | 7.580 | 0.000 | 7908.101 |