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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 | -93.8435560 | -94.1924658 | 0.3489098 | 0.0000000 | 94.1924658 | ||||||
cm-1 | 8082.6 | 8389.7 | -307.1 | ||||||||
eV | -2553.613 | 1.002 | -2552.611 | -2563.107 | 1.040 | -2562.067 | 9.494 | -0.038 | 9.456 | 0.000 | 2563.107 |