Rzepa hexaphyrin

Hexaphyrins

Energies

• H₂ -1.17341892008 [-1.174702]
• 8 electron -456.477776050 [-456.374666]
• 10 electron -457.746486860 [-457.617621]

• 10 => 8 + H2; -457.746486860 => -457.65119505 = 59.8; -457.617621 => -457.549366 = 42.8

• 24 electron (no Hs) -1481.99185900 [-1481.640916]
• 26 electron (2 Hs) SELQIK -1483.32828978 [-1482.951396]
• 28 electron (4 Hs) SENQEI -1484.58805625 [-1484.184420]
• 30 electron (6 Hs) -1485.79338858/-1485.79388044 [-1485.367400/-1485.368582]

• 30 => 28 + H2; -1485.79338858 => 1485.76148; +20.0; -1485.367400 => -1485.35912 = 5.1
• 28 => 26 + H2; -1484.58805625 => -1484.50170978; +54.2; -1484.184420 => -1484.1261 = 36.6
• 26 => 24 + H2; -1483.32828978 => -1483.165279; +102.3; -1482.951396 => -1482.8156 = 85.2

• 24 electron (no Hs) -3503.72196846 [-3503.372485]
• 26 electron (2 Hs) SELQIK -3505.07339479 [-3504.698591]
• 28 electron (4 Hs) SENQEI -3506.35188842 [-3505.948617]
• 30 electron (6 Hs) -3507.56189306 [-3507.133595]

• 30 => 28 + H2; -3507.56189306 => -3507.52530842; +23.0; -3507.133595 => 3,507.12332 = 6.4
• 28 => 26 + H2; -3506.35188842 => -3506.24680479; +65.9; -3505.948617 => -3505.873291 = 47.3
• 26 => 24 + H2; -3505.07339479 => -3504.89538846; +111.7; -3504.698591 => -3,504.547185 = 95.0