Table 2.

Vertical Excitation Energies (ΔE_S1–S0, kcal mol⁻¹ and eV in Italic and Parentheses), Maximum Absorption Wavelengths (${\lambda }_{\text{max}}^{\text{a}}$, nm), and Oscillator Strength (f_Osc)^a

	experimental		calculatedb			error
model	$\mathbf{\Delta }{\mathit{E}}_{\mathbf{S}\mathbf{1}-\mathbf{S}\mathbf{0}}^{\mathbf{Exp}}$	${\mathit{\lambda }}_{\mathbf{max}}^{\mathbf{a},\mathbf{Exp}}$	ΔES1–S0	${\mathit{\lambda }}_{\mathbf{max}}^{\mathbf{a}}$	fOsc	$\mathbf{\Delta }\mathbf{\Delta }{\mathit{E}}_{\mathbf{S}\mathbf{1}-\mathbf{S}\mathbf{0}}^{\mathbf{Exp}}$	$\mathbf{\Delta }{\mathit{\lambda }}_{\mathbf{max}}^{\mathbf{a},\mathbf{Exp}}$
a-ARMdefault
m-Set
ASRAT-1	52.0 (2.25)	550	52.31.4 (2.27)	547	1.29	0.3 (0.01)	−3
ASRAT-2d	52.0 (2.25)	550	54.02.3 (2.34)	529	1.25	2.0 (0.09)	−21
ASR13C-1d	53.2 (2.31)	537	55.00.5 (2.38)	520	1.04	1.8 (0.08)	−17
ASR13C-2	53.2 (2.31)	537	54.20.4 (2.35)	528	1.08	1.0 (0.04)	−9
bRAT	50.3 (2.18)	568	53.20.1 (2.30)	537	1.25	2.9 (0.12)	−31
bR13C	52.2 (2.26)	548	53.30.1 (2.31)	536	0.94	1.1 (0.05)	−12
bathoRh	54.0 (2.34)	529	56.20.3 (2.44)	509	0.96	2.2 (0.10)	−20
BPR	58.3 (2.53)	490	63.70.2 (2.76)	449	0.57	5.4 (0.24)	−41
ChRC1C2	62.4 (2.71)	458	76.92.4 (3.33)	372	0.88	14.5 (0.63)	−86
Rh	57.4 (2.49)	498	57.70.7 (2.50)	496	0.87	0.3 (0.01)	−2
SqRh	58.5 (2.54)	489	60.90.2 (2.64)	469	0.80	2.4 (0.10)	−20
hMeOp	60.4 (2.62)	473	61.21.7 (2.65)	467	0.72	0.8 (0.04)	−6
a-Set
ASRAT-D217E	51.8 (2.25)	552	52.01.1 (2.25)	550	1.29	0.2 (0.01)	−2
Arch1	50.3 (2.18)	568	50.51.2 (2.19)	567	1.23	0.1 (0.01)	−1
Arch2	52.0 (2.25)	550	54.50.6 (2.36)	525	1.23	2.5 (0.11)	−25
ChR2	60.8 (2.64)	470	79.92.3 (3.46)	358	0.70	19.1 (0.83)	−112
ChR2-C128T	59.0 (2.56)	485	79.71.1 (3.45)	360	0.65	20.7 (0.90)	−126
KR2-1	54.5 (2.36)	525	69.90.9 (3.03)	409	1.46	15.5 (0.67)	−116
KR2-2d	54.5 (2.36)	525	69.60.7 (3.02)	411	1.41	14.9 (0.66)	−114
NM-R3	55.3 (2.40)	517	56.10.1 (2.44)	509	1.01	0.8 (0.04)	−8
C1R	55.3 (2.40)	517	55.20.2 (2.39)	518	1.05	−0.2 (−0.01)	+1
SRII	57.5 (2.49)	497	58.00.9 (2.51)	493	1.11	0.5 (0.02)	−4
SqbathoRh	53.9 (2.34)	530	55.50.2 (2.41)	515	1.08	1.6 (0.07)	−15
AARh	56.3 (2.44)	508	59.00.8 (2.56)	485	0.79	2.7 (0.12)	−23
BCone	66.5 (2.88)	430	67.80.1 (2.94)	430	0.63	1.3 (0.06)	−8
GCone	53.4 (2.32)	535	55.01.3 (2.39)	519	0.90	1.6 (0.07)	−16
RCone	49.7 (2.16)	575	58.61.6 (2.54)	486	0.78	8.8 (0.38)	−87
mMeOp	61.2 (2.65)	467	62.50.2 (2.71)	457	0.76	1.3 (0.06)	−10
PoXeRAT	50.3 (2.18)	568	50.50.5 (2.19)	566	1.48	0.2 (0.01)	−2
PoXeR13C	52.1 (2.26)	549	54.40.2 (2.36)	525	1.07	2.2 (0.10)	−24
Rh Mutants Set
Rh-A292S	58.2 (2.54)	491	58.70.3 (2.54)	487	0.86	0.5 (0.01)	−1
Rh-A269T	55.6 (2.41)	514	56.10.6 (2.44)	510	0.91	0.5 (0.02)	−4
Rh-E113D	56.1 (2.43)	510	55.40.4 (2.40)	516	0.91	−0.7 (−0.03)	+6
Rh-E122Q	59.6 (2.58)	480	60.00.5 (2.60)	477	0.81	0.4 (0.02)	−3
Rh-F261Y	56.1 (2.43)	510	56.20.8 (2.44)	509	0.86	0.1 (0.01)	−1
Rh-G90S	58.4 (2.53)	489	56.80.7 (2.46)	503	0.90	−1.6 (−0.07)	+14
Rh-T94S	57.9 (2.51)	494	58.00.7 (2.51)	493	0.86	0.1 (0.00)	−1
Rh-T118A	59.1 (2.56)	484	59.70.4 (2.59)	479	0.86	0.6 (0.03)	−5
Rh-W265Y	59.0 (2.57)	485	58.80.6 (2.55)	486	0.88	−0.2 (−0.02)	+1
Rh-W265F	59.6 (2.58)	480	60.00.4 (2.60)	476	0.83	0.5 (0.02)	−4
Rh-D83N-E122Q	60.2 (2.61)	475	61.10.6 (2.65)	468	0.76	0.9 (0.04)	−7
Rh-A292S-A295S-A299C	59.1 (2.56)	484	58.60.7 (2.54)	488	0.86	−0.5 (−0.02)	+4
ADmax						20.7 (0.89)
MAE ± MAD of $\mathrm{\Delta }\mathrm{\Delta }{E}_{\mathrm{S}1-\mathrm{S}0}^{\text{Exp}}$					3.0 ± 3.4 (0.13 ± 0.15)
MAE ± MAD of ||Trend Dev.||					2.5 ± 1.2 (0.11 ± 0.05)
a-ARMcustomized
KR2-2(c)	54.5 (2.36)	525	55.90.4 (2.43)	511	0.91	1.5 (0.06)	−14
BPR(c)	58.3 (2.53)	490	57.20.3 (2.48)	500	0.75	−1.1 (−0.05)	10
RCone(c)	49.7 (2.16)	575	49.91.3 (2.16)	572	1.12	0.2 (0.01)	−3
$\mathrm{b}{\mathrm{R}}_{\mathrm{AT}}^{(\mathrm{c})}$	50.3 (2.18)	568	50.70.3 (2.20)	564	1.43	0.3 (0.02)	−4
$\mathrm{b}{\mathrm{R}}_{\mathrm{AT}}^{(\mathrm{c-}2)}$	50.3 (2.18)	568	50.40.5 (2.18)	567	1.37	0.1 (0.00)	−1
${\mathrm{ChR}}_{\mathrm{C}1\mathrm{C}2}^{(\mathrm{c})}$	62.4 (2.71)	458	63.80.8 (2.76)	449	0.88	1.3 (0.06)	−9
ChR2(c)	60.8 (2.64)	470	63.31.2 (2.70)	459	0.77	1.4 (0.06)	−11
ChR2-C128T(c)	59.0 (2.56)	485	59.20.3 (2.57)	483	0.95	0.3 (0.01)	−2
ADmaxc						2.7 (0.12)
MAE ± MAD of $\mathrm{\Delta }\mathrm{\Delta }{E}_{\mathrm{S}1-\mathrm{S}0}^{\text{Exp}}$c					0.9 ± 0.7 (0.04 ± 0.03)
MAE ± MAD of ||Trend Dev.||c					0.7 ± 0.5 (0.03 ± 0.02)

^aCalculated using the a-ARM_default and the a-ARM_customized approaches. Differences between calculated and experimental data ($\mathrm{\Delta }\mathrm{\Delta }{E}_{\mathrm{S}1-\mathrm{S}0}^{\text{Exp}}$, $\mathrm{\Delta }{\lambda }_{\max }^{\mathrm{a},\mathrm{Exp}}$) are also presented.

^bAverage value of 10 replicas, along with the corresponding standard deviation given as subindex.

^cFor BPR, bR_AT, ChR_C1C2, ChR2, ChR2-C128T, RCone, and KR2-2 a-ARM_customized are considered.

^dASR_AT-2, ASR_13C-1, KR2-1, and ${\text{bR}}_{\text{AT}}^{(\text{c-}2)}$ are excluded from the statistical analysis.