Table 3: Total energy (in hartree), relative total energy (kJ/mol), HOMO-LUMO gap (eV), and dipole moment (in debye) calculated at B3LYP/6-311++G(d,p) level in vacuum and water.

MoleculeET (hartree)ΔET (kJ/mol)HOMO-LUMO gap (eV) (debye)

Gas
AA1−991.88935236−31.03.5325.3749
A11−991.9011429400.03.2543.8716
BB0−1188.46341037−59.63.2382.2851
B1−1188.4861200600.02.8803.4110
CC0−1034.61079019−107.33.7133.2223
C1−1034.63184633−52.03.2552.3548
C2−1034.6516398700.03.1811.1488
DD0−1305.18903053−130.03.6803.9481
D2−1305.2384144000.03.3313.5783
D1−1305.21788653−53.93.3711.1877
D11−1305.21313812−66.43.4447.2155
EE0−1344.49863299−121.93.6442.3848
E2−1344.5450649800.03.3202.8021
FF0−953.8416289300.03.3420.4286
F1−953.81966537−57.73.4123.6543
GG0−1073.93265173−109.13.7882.7529
G1−1073.95621582−47.23.4414.4560
G11−1073.95421286−52.53.2983.0876
G2−1073.9742108900.03.7280.8737
JJ0
J1
J11
J2
LL0
L1
L11
L2
HH0−1031.22294791−106.53.4561.9298
H1−1031.2635188600.03.4702.9134
MM0−1068.32636054−61.83.5744.5573
M1−1068.3498887500.03.3681.2673
NN0−1146.93000528−64.83.2302.5595
N1−1146.9546718100.03.5681.9543
OO0−953.80221624−65.62.4763.1499
O1−953.8271887200.03.4290.3614
PP0−1032.4106781600.03.6640.4174
RR0−1220.97875578−55.83.5698.2723
R1−1220.9999963800.03.3307.3222
R11−1220.97391698−68.53.6571.9344

Water
AA1−991.914614730.0003.3915.3175
A11−991.90856605−15.93.2297.5989
BB0−1188.5036041600.04.9029
B1−1034.63295965−74.22.9034.2729
CC0−1034.64768385−35.53.6043.2799
C1−1034.6612183900.03.2191.4395
C2−953.82438703−80.53.1113.1109
DD0−953.84069182−37.75.1916
D2−953.8550580000.00.6520
D1−1073.95523039−75.53.8526
D11−1073.97127330−33.45.6682
EE0−1073.97043781−35.64.2197
E2−1073.9839905000.01.1556
FF0−878.59020761−84.83.5884.5416
F1−878.60696218-40.83.3920.9897
GG0−878.60678176−41.33.6190.4114
G1−878.6225176500.03.4193.8084
G11−803.379342513.2621.6147
G2−839.26823982−83.83.1625.4234
JJ06.4023.13.3224.740
J16.4343.33.1694.849
J116.3923.33.124.833
J26.3993.42.9784.909
LL06.4213.13.314.765
L16.4083.33.1074.855
L116.4093.33.1084.855
L26.4253.52.9714.939
HH0−839.28468437−40.61.3825
H1−839.28468396−40.61.3750
MM0−839.3001502500.03.6052.8141
M1−1068.35243798−41.63.316.1355
NN0−1068.3682661000.03.1071.5752
N1−1146.95130297−44.53.1083.6464
OO0−1146.9682654100.02.9712.5834
O1−953.84300988−0.33.4643.6713
PP0−953.8431156400.03.2940.6633
RR0−1032.429175583.4750.6877
R1−993.12787572−45.03.3044.4763
R11−993.1450059500.03.3882.7371