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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 | -129.9954143 | -130.3659392 | 0.3705249 | 0.0000000 | 130.3659392 | ||||||
cm-1 | 3011.7 | 3097.6 | -85.9 | ||||||||
eV | -3537.355 | 0.373 | -3536.982 | -3547.438 | 0.384 | -3547.054 | 10.082 | -0.011 | 10.072 | 0.000 | 3547.438 |