FAIR Data table F1. CASSCF Natural orbitals and the densities for C2 and isoelectronic species.

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FAIR Data table F1.^a CASSCF Natural orbitals and density isosurfaces for the 12-electron species C₂, BN, BC^- and CN⁺.
Property	BN	BC^1-	CC	CN¹⁺
Bond length, Å	1.289	1.393	1.262	1.185
Σ_u population	1.70588	1.66175	1.5680	1.58055
Orbital@0.02au
Orbital²@0.0004au
Σ_g population	0.29027	0.34101	0.4261	0.41394
Orbital@0.02au
Orbital²@0.0004au
(popΣ_u + popΣ_g)@0.02au
(pop(Σ_u)² + pop(Σ_g)²)@0.0004au
(Σ_g)² - (pop(Σ_u)² + pop(Σ_g)²)@0.0004au
FAIR Data table F2.^a CASSCF Natural orbitals and the densities for the 12-electron species CO²⁺, NN²⁺, NO³⁺ and CF³⁺.
Property	CO²⁺	NN²⁺	NO³⁺	CF³⁺
Bond length, Å	1.166	1.138	1.168	1.154
Σ_u population	1.81223	1.51592	1.65511	1.95149
Orbital@0.02au
Orbital²@0.0004au
Σ_g population	0.18482	0.47888	0.34692	0.04636
Orbital@0.02au
Orbital²@0.0004au
(popΣ_u + popΣ_g)@0.02au
(pop(Σ_u)² + pop(Σ_g)²)@0.0004au
(Σ_g)² - (pop(Σ_u)² + pop(Σ_g)²)@0.0004au

Property	BeN^1-nope	BeO nope	BB^2- nope/int	BO¹⁺ nope
Σ_u population	-	-	-	-
Orbital@0.02au	-	-	-	-
Orbital²@0.0004au	-	-	-	-
Σ_g population	-	-	-	-
Orbital@0.02au	-	-	-	-
Orbital²@0.0004au	-	-	-	-
(popΣ_u + popΣ_g)@0.02au	-	-	-	-
(pop(Σ_u)² + pop(Σ_g)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.