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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 | -129.5039648 | -129.8506278 | 0.3466630 | 0.0000000 | 129.8506278 | ||||||
cm-1 | 3276.5 | 3479.0 | -202.4 | ||||||||
eV | -3523.982 | 0.406 | -3523.576 | -3533.415 | 0.431 | -3532.984 | 9.433 | -0.025 | 9.408 | 0.000 | 3533.415 |