Table 1.

Geometry Optimization Results of Excited States from Different Methods Compared with Experiment^a

Molecule	State		Expb	TD-B3LYPb	Δ-B3LYPb	QE-LDA	QE-BLYP	QE-B3LYP
BF	11∏	B-F	130	131	132	131	134	133
BH	11∏	B-H	122	121	121	124	123	121
C2H2	11 Au	C-C	139	137	137	133	137	131
		∠HCC	120	122	122	126	125	130
CO	11∏	C-O	124	123	122	121	124	122
CH2O	11 A′′	C-H	110	110	110	110	109	108
		C-O	132	129	132	129	133	134
		∠HCH	118	117	117	111	113	114
		dihedral	34	44	38	50	49	49
CH2S	11 A2	C-H	108	108	108	109	109	108
		C-S	168	169	171	169	175	194
		∠HCH	121	120	120	119	117	115
		dihedral	12	0	0	16	36	55
HCN	11 A′′	C-H	114	112	113	115	117	118
		N-C	130	130	130	126	129	129
		∠HCN	125	123	122	104	92	85
HCP	11 A′′	P-C	169	170	171	177	176	173
		∠HCIP	128	130	128	131	131	87
Li2	$1^1{\Sigma }_u^{+}$	Li-Li	311	303	304	318	293	297
N2	$1^1{\Sigma }_u^{-}$	N-N	128	128	128	120	122	121
SiO	11∏	Si-O	162	162	164	162	166	172
CCl2	11 B1	C-Cl	165	166	168	165	169	166
		∠ClCCl	131	138	130	130	129	130
SiF2	11 B1	SiF	160	166	165	165	169	166
		∠FSiF	116	113	114	116	114	114
t-(CHO)2	11 Au	C-H	112	110	110	111	110	109
		C-O	125	123	123	123	125	123
		C-C	146	148	149	145	147	147
		∠HCC	114	114	114	114	115	114
		∠OCC	124	125	125	125	125	125
Bond length
MAE				2	2	3	4	5
MSE				−1	0	−1	0	0
MXE				8	7	8	18	26
Bond angle
MAE				2	1	5	7	15
MSE				2	0	−2	−4	−12
MXE				7	3	21	33	41

^aBond length are in picometers, and angles are in degrees. Numbers marked red show large deviation to the experimental reference.

^bData were taken from ref 35.