Table 3. VEEs (in eV) Associated with the x- and y-Polarized Components of the Q and B Bands of Chl a Computed with DLPNO–STEOM-CCSD and TD-DFT, Compared to Quasi-Experimental Values^a.

method	Qy	Qx	Bx	By
DLPNO–STEOM-CCSD	1.75 (0.219) [1]	2.24 (0.040) [2]	3.17 (1.304) [3]	3.40 (1.231) [4]
PBE0	2.19 (0.248) [1]	2.40 (0.020) [2]	3.26 (0.509) [4]	3.45 (0.786) [7]
B3LYP	2.16 (0.237) [1]	2.35 (0.019) [2]	3.17 (0.481) [4]	3.35 (0.731) [7]
BHandHLYP	2.18 (0.269) [1]	2.58 (0.021) [2]	3.50 (0.966) [3]	3.80 (0.899) [5]
CAM-B3LYP	2.14 (0.239) [1]	2.53 (0.029) [2]	3.44 (0.885) [3]	3.71 (0.895) [5]
ωB97X-D3(BJ)	2.09 (0.222) [1]	2.71 (0.047) [2]	3.56 (1.058) [3]	3.93 (0.730) [5]
B2PLYP	2.12 (0.262) [1]	2.23 (0.019) [2]	3.17 (0.905) [3]	3.27 (0.748) [4]
ωB2PLYP	2.04 (0.233) [1]	2.49 (0.048) [2]	3.45 (1.158) [3]	3.78 (0.704) [4]
quasi-exp. VEE	1.99	2.30	3.12	3.38

^aValues in parenthesis indicate oscillator strengths. Numbers in brackets represent the rank of the root based on increasing excitation energies; DFT methods often predict additional spurious low-energy states (see the Supporting Information for complete data).