Table 5: Ionization potential (eV), electron affinity (eV), electrodonating power () and electroaccepting power (), donor index (Rd), and acceptor index (Ra) calculated at B3LYP/6-311++G(d,p) in vacuum and water.

MoleculeRdRa

Gas
F12.2797.6686.2063.9013.2941.000
Na3.5110.6001.8840.4291.0000.110
Vitamin C8.1601.0624.4220.8732.3470.224
Gallic acid6.4761.5783.4240.9751.8170.250
AA16.7883.2560.1280.0631.8440.437
SA116.6963.4420.1250.0661.8130.458
BB05.8162.5780.1100.0501.5860.350
B15.8903.0100.1100.0571.5950.401
CC06.4402.7270.1220.0541.7600.374
C16.3863.1310.1200.0601.7330.419
C26.5763.3950.1230.0651.7803.149
DD06.3542.6740.1200.0531.7370.367
D26.5743.2430.1230.0621.7830.434
D16.3823.0110.1200.0581.7340.405
D116.3952.9510.1200.0571.7400.399
EE06.2902.6460.1190.0521.7190.363
E26.4703.1500.1220.0611.7560.422
FF06.6533.3110.1250.0631.8040.442
F16.4653.0530.1220.0591.7570.411
F2
GG06.3832.6550.1220.0521.7460.365
G16.3882.9470.1200.0571.7380.398
G116.3353.0370.1190.0581.7210.408
G26.5275.7390.1200.1061.7350.736
HH06.3502.8940.1200.0561.7290.392
H16.7913.3210.1280.0641.8430.445
JJ0
J1
J11
J2
KK0
LL0
L1
L11
L2
MM06.2932.7190.1190.0531.7180.371
M16.3973.0290.1200.0581.7390.408
NN06.3290.0990.1200.0531.7290.369
N16.3642.9760.1060.0571.5390.401
OO06.4894.0130.1210.0751.7430.524
O16.6073.1780.1240.0611.7940.427
PP06.4312.7670.1220.0541.7560.378
QQ0
Q1
RR06.7453.1760.1270.0611.8340.428
R16.7763.4460.1280.0661.8350.459
R16.6002.9430.1240.0571.7990.400
SS0

Water
F12.2707.6216.2033.8780.3691.000
Na30.0010.39016.8031.9981.0000.515
Vitamin C8.0550.9244.3800.8160.2610.210
Gallic acid6.4801.6873.4161.0190.2030.263
AA16.6893.4600.1250.0661.8110.460
SA116.7313.3400.1260.0641.8250.446
BB0
B16.1313.2280.1150.0611.6580.428
CC06.6613.0570.1260.0591.8140.413
C16.5043.2850.1220.0631.7620.438
C26.5443.4330.1230.0651.7700.456
DD0
D2
D1
D11
EE0
E2
FF06.6573.0690.2420.1250.0590.875
F16.6123.2200.2620.1240.0620.866
F26.6633.3580.2790.1250.0640.871
GG06.6313.0120.2360.1250.0580.872
G16.6283.2090.2600.1250.0620.869
G116.4903.2280.2660.1220.0620.850
G26.5333.3710.2860.1220.0640.854
HH0
H1
JJ06.4023.0800.2490.1200.0590.839
J16.4343.2650.2730.1210.0620.841
J116.3923.2720.2750.1450.0621.013
J26.3993.4210.2970.1200.0650.835
KK06.8033.1980.2550.1280.0620.893
LL06.4213.1110.2520.1210.0600.841
L16.4083.3010.2790.1200.0590.837
L116.4093.3010.2790.1200.0630.838
L26.4253.4540.3020.1200.0660.838
MM06.4172.9530.2330.1210.0570.843
M16.4553.1610.2580.1210.0610.846
NN06.4682.9930.2370.1220.0580.850
N16.4873.1830.2600.1220.0610.850
OO06.6203.2320.2630.1240.0620.867
O16.6253.2470.2650.1240.0620.868
PP06.5473.0430.2410.1230.0590.859
QQ06.5363.0200.2390.1230.0590.859
Q16.5413.1950.2600.1230.0610.857
RR0
R16.7293.4270.2650.1260.0630.876
R16.6873.2570.2870.1260.0650.880
SS06.5273.0790.2460.1230.0600.857