Table 4: Ionization potential (IP in eV), electron affinity (A in eV), global hardness (η in eV), global softness (S in eV), and electrophilicity index (ω in eV) calculated at B3LYP/6-311++G(d,p) level in vacuum and water.

Moleculeηχsω

Gas
AA16.7883.2561.7665.0220.2836.731
A116.6963.4421.6275.0690.3076.689
BB05.8162.5781.6194.1970.3096.131
B15.8903.0101.4404.4500.3476.661
CC06.4402.7271.8574.5840.2696.504
C16.3863.1311.6284.7590.3076.544
C26.5763.3951.5914.9850.3146.657
DD06.3542.6741.8404.5140.2726.612
D26.5743.2431.6664.9090.3006.663
D16.3823.0111.6854.6960.2976.631
D116.3952.9511.7224.6730.2906.628
EE06.2902.6461.8224.4680.2746.490
E26.4703.1501.6604.8100.3016.533
FF06.6533.3111.6714.9820.2996.402
F16.4653.0531.7064.7590.2936.434
F2
GG06.3832.6551.8644.5190.2686.392
G16.3882.9471.7204.6670.2906.399
G116.3353.0371.6494.6860.3036.803
G26.5275.7390.3946.1331.2686.421
HH06.3502.8941.7284.6220.2896.408
H16.7913.3211.7355.0560.2886.409
JJ0
J1
J11
J2
KK0
LL0
L1
L11
L2
MM06.2932.7191.7874.5060.2806.425
M16.3973.0291.6843.0290.2976.417
NN06.3290.0991.8194.5110.2756.455
N16.3642.9761.6944.6700.2956.468
OO06.4894.0131.2385.2510.4046.487
O16.6073.1781.7144.8920.2926.620
PP06.4312.7671.8324.5990.2736.625
QQ0
Q1
RR06.7453.1761.7844.9610.2806.547
R16.7763.4461.6655.1110.3006.536
R16.6002.9431.8284.7720.2736.541
SS0

Water
AA16.7313.3401.6955.0340.2950.275
A116.6893.4601.6145.0750.3100.293
BB0
B16.1313.2281.4534.6800.3440.277
CC06.6613.0571.8014.8600.2770.241
C16.5043.2851.6084.8950.3110.271
C26.5443.4331.5564.9880.3210.294
DD0
D2
D1
D11
EE0
E2
FF06.6573.0691.7934.8630.2790.242
F16.6123.2201.6954.9170.2950.262
F26.6633.3581.6525.0100.3030.279
GG06.6313.0121.8104.8220.2760.236
G16.6283.2091.7094.9200.2920.260
G116.4903.2281.6304.8600.3070.266
G26.5333.3711.5814.9520.3160.285
HH0
H1
JJ06.4023.0801.6604.7400.3010.249
J16.4343.2651.5844.8490.3160.273
J116.3923.2721.5594.8330.3210.275
J26.3993.4211.4884.9090.3360.297
KK06.8033.1981.8015.0010.2770.2545
LL06.4213.1111.6544.7650.3020.252
L16.4083.3011.5544.8550.3220.279
L116.4093.3011.5544.8550.3220.279
L26.4253.4541.4864.9390.3370.302
MM06.4172.9531.7334.6860.2890.233
M16.4553.1611.6464.8080.3040.258
NN06.4682.9931.7394.7290.2880.236
N16.4873.1831.6524.8350.3030.260
OO06.6203.2321.6954.9250.2950.263
O16.6253.2471.6904.9360.2960.265
PP06.5473.0431.7524.7950.2850.241
QQ06.5363.0201.7584.7780.2840.239
Q16.5413.1951.6744.8680.2990.260
RR0
R16.7293.4271.6525.0780.3030.287
R16.6873.2571.7144.9720.2920.265
SS06.5273.0791.7254.8030.2900.246