Untitled Document
Name Formula Alpha Formula Edge Filename Citation
Perflurocyclohexane c-C6F12 C6F12 C 1s fd-0cckk.os RI&88
Perflurocyclohexane c-C6F12 C6F12 F 1s fd-0ffkk.os IM&88
perfluorohexane C6F14 C6F14 C 1s fh-0cckk.os RI&88
perfluorohexane C6F14 C6F14 F 1s fh-0ffkk.os IM&88
Difluorobenzene c-C6H4F2 C6F2H4 C 1s df-0cckk.os HF&87
Difluorobenzene c-C6H4F2 C6F2H4 F 1s df-0ffkk.os HF&87
Trifluorobenzene(1,3,5-) c-C6F3H3 C6F3H3 C 1s tf-0cckk.os HF&87
Trifluorobenzene(1,3,5-) c-C6F3H3 C6F3H3 F 1s tf-0ffkk.os HF&87
Tetrafluorobenzene c-C6F4H2 C6F4H2 C 1s tb-0cckk.os HF&87
Tetrafluorobenzene c-C6F4H2 C6F4H2 F 1s tb-0ffkk.os HF&87
Pentafluorobenzene c-C6F5H C6F5H C 1s pf-0cckk.os HF&87
Pentafluorobenzene c-C6F5H C6F5H F 1s pf-0ffkk.os HF&87
Hexafluorobenzene c-C6F6 C6F6 C 1s hf-0cckk.os HF&87
Hexafluorobenzene c-C6F6 C6F6 F 1s hf-0ffkk.os HF&87
monofluorobenzene c-C6H5F C6FH5 C 1s ob-0cckk.os HF&87
monofluorobenzene c-C6H5F C6FH5 F 1s ob-0ffkk.os HF&87
Cyclohexane c-C6H10 C6H10 C 1s hg-0cckk.os HN&86
Dimethyl cyclobutene C6H10 C6H10 C 1s ya-0cckk.os EL+98
glycl-glycine (CO2H)CH(Me)NHCOCH(Me) C6H10N2O2 C1s gg-0cckk.OS  
glycl-glycine (CO2H)CH(Me)NHCOCH(Me) C6H10N2O2 N1s gg-0nnkk.OS  
glycl-glycine (CO2H)CH(Me)NHCOCH(Me) C6H10N2O2 O1s gg-0ookk.OS  
4-HEXEN-3-ONE C2H5(CO)C2H2(ME) C6H10O C1s ke-0cckk.os  
4-HEXEN-3-ONE C2H5(CO)C2H2(ME) C6H10O O1s ke-0ookk.os  
cyclohexanone c-C6H10O C6H10O C 1s kd-0cckk.os FH94
cyclohexanone c-C6H10O C6H10O O 1s kd-0ookk.os FH94
DABCO: 1,4diazabicyclo[2,2,2]octane C6H12N2 C6H12N2 C 1s va-0cckk.os RUH95
DABCO: 1,4diazabicyclo[2,2,2]octane C6H12N2 C6H12N2 N 1s va-0nnkk.os RUH95
n-Hexane C6H14 C6H14 C 1s nh-0cckk.os HI87
isopropyl ether [(CH3)2CH]2O C6H14O C 1s ie-0cckk.os UH&95b
isopropyl ether [(CH3)2CH]2O C6H14O O 1s ie-0ook .os UH&95b
bis(dimethylamino)dimethylsilane Me2Si[NMe2]2 C6H16N2Si C 1s uj-0cckk.os UH+94b
bis(dimethylamino)dimethylsilane Me2Si[NMe2]2 C6H16N2Si N 1s uj-0nnkk.os UH+94b
bis(dimethylamino)dimethylsilane Me2Si[NMe2]2 C6H16N2Si Si 2p uj-0sill.os UH+94b
triethylsilanol Et3SiOH C6H16OSi C 1s uc-0cckk.os UH94a
trimethylsilyloxy-N=CMe2 Me3SiON=C(Me)2 C6H18NOSi C 1s ux-0cckk.os UH+94b
trimethylsilyloxy-N=CMe2 Me3SiON=C(Me)2 C6H18NOSi O 1s ux-0ookk.os UH+94b
trimethylsilyloxy-N=CMe2 Me3SiON=C(Me)2 C6H18NOSi Si 2p ux-0sill.os UH+94b
tri-cyclo-dimethylsiloxyl c-(O-Si(CH3)2)3 C6H18O3Si3 C 1s ud-0cckk.os UH94a
tri-cyclo-dimethylsiloxyl c-(O-Si(CH3)2)3 C6H18O3Si3 O 1s ud-0ookk.os UH94a
tri-cyclo-dimethylsiloxyl c-(O-Si(CH3)2)3 C6H18O3Si3 Si 2p ud-0sill.os UH94a
hexamethyl disiloxane O(SiMe3)2 C6H18OSi2 C 1s ss-0cckk.os UT+97
hexamethyl disiloxane O(SiMe3)2 C6H18OSi2 O 1s ss-0ookk.os UT+97
hexamethyl disiloxane O(SiMe3)2 C6H18OSi2 Si 2p ss-0sill.os UT+97
hexamethyldisilane (CH3)3SiSi(CH3)3 C6H18Si2 C 1s si-0cckk.os W92
hexamethyldisilane (CH3)3SiSi(CH3)3 C6H18Si2 Si 2p si-0sil3.os W92
2,1,3-benzotrithiadiazole C6H4SN2 C6H4N2S C 1s bw-0cckk.os HD&91
2,1,3-benzotrithiadiazole C6H4SN2 C6H4N2S N 1s bw-0nnkk.os HD&91
2,1,3-benzotrithiadiazole C6H4SN2 C6H4N2S S 2p,2s bw-0sskk.os HD&91
S-naphthalene C6H4N2S2 C6H4N2S2 C 1s bl-0cckk.os HD&91
S-naphthalene C6H4N2S2 C6H4N2S2 N 1s bl-0nnkk.os HD&91
S-naphthalene C6H4N2S2 C6H4N2S2 S 2p,2s bl-0sskk.os HD&91
1,3,5,2,4-benzotrithiadiazepine C6H4S3N2 C6H4N2S3 C 1s bv-0cckk.os HD&91
1,3,5,2,4-benzotrithiadiazepine C6H4S3N2 C6H4N2S3 N 1s bv-0nnkk.os HD&91
1,3,5,2,4-benzotrithiadiazepine C6H4S3N2 C6H4N2S3 S 2p,2s bv-0sskk.os HD&91
Benzoquinone, 1,4- C6H4O2 C6H4O2 C 1s qb-0cckk.os FH92
Benzoquinone, 1,4- C6H4O2 C6H4O2 O 1s qb-0ookk.os FH92
nitro benzene NO2C6H5 C6H5NO2 C 1s nj-0cckk.os TUH96
nitro benzene NO2C6H5 C6H5NO2 N 1s nj-0nnkk.os TUH96
nitro benzene NO2C6H5 C6H5NO2 O 1s nj-0ookk.os TUH96
2,4-hexadyne C6H6 C6H6 C 1s hv-0cckk.os HS90
Benzene C6H6 C6H6 C 1s bz-0cckk.os HF&87
meta nitroaniline m-NO2C6H4NH2 C6H6N2O2 C 1s nk-0cckk.os TUH96
meta nitroaniline m-NO2C6H4NH2 C6H6N2O2 N 1s nk-0nnkk.os TUH96
meta nitroaniline m-NO2C6H4NH2 C6H6N2O2 O 1s nk-0ookk.os TUH96
ortho nitro aniline o-NO2C6H4NH2 C6H6N2O2 C 1s ng-0cckk.os TUH 96
ortho nitro aniline o-NO2C6H4NH2 C6H6N2O2 N 1s ng-0nnkk.os TUH 96
ortho nitro aniline o-NO2C6H4NH2 C6H6N2O2 O 1s ng-0ookk.os TUH 96
para nitroaniline p-NH2C6H4NO2 C6H6N2O2 C 1s nq-0cckk.os TUH96
para nitroaniline p-NH2C6H4NO2 C6H6N2O2 N 1s nq-0nnkk.os TUH96
para nitroaniline p-NH2C6H4NO2 C6H6N2O2 O 1s nq-0ookk.os TUH96
Phenol C6H5OH C6H6O C 1s qm-0cckk.os FH92
Phenol C6H5OH C6H6O O 1s qm-0ookk.os FH92
Hydroquinone C6H4(OH)2 C6H6O2 C 1s qh-0cckk.os FH92
Hydroquinone C6H4(OH)2 C6H6O2 O 1s qh-0ookk.os FH92
Aniline C6H5NH2 C6H7N C 1s ay-0cckk.os TUH96
Aniline C6H5NH2 C6H7N N 1s ay-0nnkk.os TUH96
1,3-cyclohexadiene c-C6H8 C6H8 C 1s hc-0cckk.os H91
1,4-cyclohexadiene c-C6H8 C6H8 C 1s hd-0cckk.os H91
Cyclohexene c-C6H8 C6H8 C 1s ch-0cckk.os HR89,H91
2-cyclohexen-1-one C6H8O C6H80 C1s kf-0cckk.os  
2-cyclohexen-1-one C6H8O C6H80 O1s kf-0ookk.os  
1,2 cyclohexanedione para-O=C6H8=O C6H8O2 C 1s ka-0cckk.os FH94
1,2 cyclohexanedione para-O=C6H8=O C6H8O2 O 1s ka-0ookk.os FH94
1,3-cyclohexanedione c-C6H8O2 C6H8O2 C 1s kb-0cckk.os FH94
1,3-cyclohexanedione c-C6H8O2 C6H8O2 O 1s kb-0ookk.os FH94
1,4 cyclohexanedione C6H8O2 C6H8O2 C 1s kc-0cckk.os FH94
1,4 cyclohexanedione C6H8O2 C6H8O2 O 1s kc-0ookk.os FH94
trimethyl isocyanurate C6H9N3O3 C6H9N3O3 C 1s jg-0cckk.os  
trimethyl isocyanurate C6H9N3O3 C6H9N3O3 N 1s jg-0nnkk.os  
trimethyl isocyanurate C6H9N3O3 C6H9N3O3 O 1s jg-0ookk.os  
3-Et-thiophene C2H5-C4H4S C6H9S C 1s st-0cckk.os HT&90
3-Et-thiophene C2H5-C4H4S C6H9S S 2p st-0ssl3.os HT&90