| FAIR Data table F1.a CASSCF Natural orbitals and density isosurfaces for the 12-electron species C2, BN, BC- and CN+. | ||||
|---|---|---|---|---|
| Property | BN | CB1- | CC | CN1+ |
| Bond length, Å | 1.289 | 1.393 | 1.262 | 1.185 |
| Σu population | 1.70588 | 1.66175 | 1.5680 | 1.58055 |
| Orbital@0.02au | ||||
| Orbital2@0.0004au | ||||
| Σg population | 0.29027 | 0.34101 | 0.4261 | 0.41394 |
| Orbital@0.02au | ||||
| Orbital2@0.0004au | ||||
| (pop*Σu + pop*Σg)@0.02au | ||||
| (pop*(Σu)2 + pop*(Σg)2)@0.0004au | ||||
| (Σg)2 - (pop*(Σu)2 + pop*(Σg)2)@0.0004au | ||||
| aCalculations at the CASSCF(12,12)/Def2-SVPD level, FAIR data repository collection DOI: 10.14469/hpc/8307 for full details of calculation. | ||||