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Electron Affinity calculation details for C2 (Carbon diatomic)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg+
2 1 yes D*H 3Πu

State 1 (1Σg+)

Jump to S2C1
Energy calculated at B1B95/cc-pV(T+d)Z
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -75.8716266     -76.0161192     0.1444926    
cm-1   908.6     898.7     9.9  
eV -2064.572 0.113 -2064.459 -2068.504 0.111 -2068.392 3.932 0.001 3.933
A scaling factor of 0.9573 was used for the vibrational zero-point energy (VZPE).

State 2 (3Πu)

Jump to S1C1
Energy calculated at B1B95/cc-pV(T+d)Z
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -75.8716266     -76.0161192     0.1444926    
cm-1   908.6     898.7     9.9  
eV -2064.572 0.113 -2064.459 -2068.504 0.111 -2068.392 3.932 0.001 3.933
A scaling factor of 0.9573 was used for the vibrational zero-point energy (VZPE).