TABLE I.

NADC between TDA spin-adiabats 4th and 7th using ωB97X/STO-3G. These spin-adiabats are primarily composed of the S₁ and T₂ spin-diabats. Note that the analytic results agree with finite difference up to $10^{-4}{a}_0^{-1}$. The full finite difference results can be found in Tables S2 and S3.

	Finite difference			Analytic NADC
Atom	x	y	z	x	y	z
	Real-valued component ($a_0^{-1}$)
C	69.0507	−0.0261	32.7396	69.0507	−0.0261	32.7396
H	7.9082	−0.0012	4.4373	7.9082	−0.0012	4.4373
O	−81.1334	0.0269	−41.5192	−81.1333	0.0268	−41.5192
	Imaginary-valued component($a_0^{-1}$)
C	−0.0535	0.0190	−0.0253	−0.0533	0.0190	−0.0253
H	−0.0061	−0.0033	−0.0034	−0.0061	−0.0033	−0.0034
O	0.0630	−0.0125	0.0321	0.0626	−0.0125	0.0321