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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 | -957.7443197 | -958.0456136 | 0.3012939 | 0.0000000 | 958.0456136 | ||||||
cm-1 | 3693.5 | 3359.1 | 334.4 | ||||||||
eV | -26061.548 | 0.458 | -26061.090 | -26069.747 | 0.416 | -26069.330 | 8.199 | 0.041 | 8.240 | 0.000 | 26069.747 |