Perfluorobutane C4F10 C4F10 C 1s fn-0cckk.os RI&88
Perfluorobutane C4F10 C4F10 F 1s fn-0ffkk.os RI&88
silyl triflate Me3SiOSO2CF3 C4F3H9O3SSi C 1s uh-0cckk.os UH94a
silyl triflate Me3SiOSO2CF3 C4F3H9O3SSi Si 2p uh-0sill.os UH94a
1,3- Hexafluorobutadiene CF2CF=CFCF2 C4F6 C 1s fb-0cckk.os RI&88
1,3- Hexafluorobutadiene CF2CF=CFCF2 C4F6 F 1s fb-0ffkk.os RI&88
Perfluoro-2-butyne (Matheson) CF3CCCF3 C4F6 C 1s fy-0cckk.os HS&84
Perfluoro-2-butyne (Matheson) CF3CCCF3 C4F6 F 1s fy-0ffkk.os HS&84
perfluoro-2-butene CF3CF=CFCF3 C4F8 C 1s ft-0cckk.os RI&88
perfluoro-2-butene CF3CF=CFCF3 C4F8 F 1s ft-0ffkk.os RI&88
per-Fluoro-Cyclobutane c-C4F8 C4F8 C 1s fc-0cckk.os RI&88
per-Fluoro-Cyclobutane c-C4F8 C4F8 F 1s fc-0ffkk.os IM&88
n-Butane C4H10 C4H10 C 1s ba-0cckk.os HI&87
Isobutane CH3CH(CH3)CH3 C4H10 C 1s ib-0cckk.os HI87
Diethylether (C2H5)2O C4H10O C 1s de-0cckk.os UH&95b
Diethylether (C2H5)2O C4H10O O 1s de-0ookk.os UH&95b
t-Butyl alcohol C4H9OH C4H10O C 1s tl-0cckk.os MI&87
t-Butyl alcohol C4H9OH C4H10O O 1s tl-0ookk.os MI&87
trimethylmethoxy silane Me3SiOMe C4H12OSi C 1s ua-0cckk.os UT+97
trimethylmethoxy silane Me3SiOMe C4H12OSi O 1s ua-0ookk.os UT+97
trimethylmethoxy silane Me3SiOMe C4H12OSi Si 2p ua-0sill.os UT+97
tetramethylsilane Me4Si C4H12Si C 1s ui-0cckk.os UX+94
tetramethylsilane Me4Si C4H12Si Si 2p ui-0sill.os UX+94
Thiophene(atl.code-`C4H4S',`THI') c-C4H4S C4H4S C 1s ta-0cckk.os HN&86
Thiophene(atl.code-`C4H4S',`THI') c-C4H4S C4H4S S 1s ta-0ssl3.os HN&86
Selenophene c-SeC4H4 C4H4Se C 1s se-0cckk.os HTB89
Selenophene c-SeC4H4 C4H4Se Se 3d,3p se-0sem5.os HTB89
Pyrrole c-C4H5N C4H5N C 1s po-0cckk.os NIH86
Pyrrole c-C4H5N C4H5N N 1s po-0nnkk.os NIH86
2-Butyne CH3C:::CCH3 C4H6 C 1s by-0cckk.os RI&88
Acetic Anhydride ME(CO)O(CO)ME C4H6O3 C1s ko-0cckk.os LCH03
Acetic Anhydride ME(CO)O(CO)ME C4H6O3 O1s ko-0ookk.os LCH03
Dimethyl Pyrocarbonate ME(O)CO(O)CO(O)ME C4H6O5 O1s kl-0ookk.os LCH03
dimethyl pyrocarbonate MeO-CO-O-CO-OMe C4H6O5 C 1s kl-0cckk.os LCH03
Diacetimide ME(CO)NH(CO)ME C4H7N02 C1s kn-0cckk.os LCH03
Diacetimide ME(CO)NH(CO)ME C4H7N02 N1s kn-0nnkk.os LCH03
Diacetimide ME(CO)NH(CO)ME C4H7N02 O1s kn-0ookk.os LCH03
Butadiene CH2=CHCH=CH2 C4H8 C 1s bt-0cckk.os MC&87
Cyclobutane c-C4H8 C4H8 C 1s cb-0cckk.os HN&86
Ethyl allophanate NH2CONHCOOC2H5 C4H8N2O3 C 1s ep-0cckk.os UH&99
Ethyl allophanate NH2CONHCOOC2H5 C4H8N2O3 N 1s ep-0nnkk.os UH&99
Ethyl allophanate NH2CONHCOOC2H5 C4H8N2O3 O 1s ep-0ookk.os UH&99
Tetrahydrofuran c-C4H8O C4H8O C 1s tk-0cckk.os NIH86
Tetrahydrofuran c-C4H8O C4H8O O 1s tk-0ookk.os NIH86
Pyrrolidine c-C4H9N C4H9N C 1s pq-0cckk.os NIH86
Pyrrolidine c-C4H9N C4H9N N 1s pq-0nnkk.os NIH86
Cyclopentadienyltitanium trichloride C5H5TiCl3 C5Cl3H5Ti C 1s td-0cckk.os WH93
Cyclopentadienyltitanium trichloride C5H5TiCl3 C5Cl3H5Ti Cl 2p td-0cll3.os WH93
Cyclopentadienyltitanium trichloride C5H5TiCl3 C5Cl3H5Ti Ti 2p td-0til3.os WH93
perfluorocyclopentane c-C5F10 C5F10 C 1s fi-0cckk.os RI&88
perfluorocyclopentane c-C5F10 C5F10 F 1s fi-0ffkk.os IH88
Perfluoro-n-pentane C5F12 C5F12 C 1s fv-0cckk.os IM&88
Perfluoro-n-pentane C5F12 C5F12 F 1s fv-0ffkk.os IM&88
Perfluoroeneopentane C5F12 C5F12 C 1s fo-0cckk.os RI&88
Perfluoroeneopentane C5F12 C5F12 F 1s fo-0ffkk.os RI&88
perfluorocyclopentene C5F8 C5F8 C 1s fg-0cckk.os RI&88
perfluorocyclopentene c-C5F8 C5F8 F 1s fg-0ffkk.os RI&88
Iron Pentacarbonyl Fe(CO)5 C5FeO5 C 1s fw-0cckk.os RI&88
Iron Pentacarbonyl Fe(CO)5 C5FeO5 Fe 2p fw-0fel3.os RI&88
Iron Pentacarbonyl Fe(CO)5 C5FeO5 O 1s fw-0ookk.os RI&88
Cyclopentane c-C5H10 C5H10 C 1s pu-0cckk.os HN&86
Tetrahydropyran c-C5H10O C5H10O C 1s pa-0cckk.os NIH86
Tetrahydropyran c-C5H10O C5H10O O 1s pa-0ookk.os NIH86
Piperdine c-C5H11N C5H11N C 1s pi-0cckk.os NIH86
Piperdine c-C5H11N C5H11N N 1s pi-0nnkk.os NIH86
2,2Dimethylpropane C(CH3)4 C5H12 C 1s dm-0cckk.os HI87
n-pentane C5H12 C5H12 C 1s np-0cckk.os HI87
Isopentane (i.e. 2-methylbutane) CH3CH(CH3)CH2CH3 C5H12 C 1s ip-0cckk.os HI87
Carbene saturated H2(methyl) C5H12N2 C5H12N2 N 1s vm-0nnkk.os LU+99
sec-Butyl-Ethyl-Ether CH3OC4H11 C5H14O C 1s ii-0cckk.os UHR95
sec-Butyl-Ethyl-Ether CH3OC4H11 C5H14O O 1s ii-0ookk.os UHR95
trimethylethoxysilane (CH3)3Si(OC2H5) C5H14OSi 01s vqb-0ookk.os TC&02
trimethylethoxysilane (CH3)3Si(OC2H5) C5H14OSi C1s vqb-0cckk.os TC&02
trimethylethoxysilane (CH3)3Si(OC2H5) C5H14OSi Si2p,2s vqb-0sill.os TC&02
dimethylamino trimethylsilane Me3Si[NMe2] C5H15NSi C 1s ug-0cckk.os UH94b
dimethylamino trimethylsilane Me3Si[NMe2] C5H15NSi N 1s ug-0nnkk.os UH94b
dimethylamino trimethylsilane Me3Si[NMe2] C5H15NSi Si 2p ug-0sill.os UH94b
Dicyanoimidazole C3N2H2(CN)2 C5H2N4 C 1s di-0cckk.os AHG93
Dicyanoimidazole C3N2H2(CN)2 C5H2N4 N 1s di-0nnkk.os AHG93
Pyridine c-C5H5N C5H5N C 1s py-0cckk.os HS&85
Pyridine c-C5H5N C5H5N N 1s py-0nnkk.os HS&85
Cyclopentadiene (cp) C5H6 C5H6 C 1s pd-0cckk.os RWH91
3-Me-selenophene CH3-C4H4Se C5H7Se C 1s sm-0cckk.os HTB89
Cyclopentene c-C5H8 C5H8 C 1s pv-0cckk.os HN&86
Dihydropyran c-C5H8O C5H8O C 1s dp-0cckk.os NIH86
Dihydropyran c-C5H8O C5H8O O 1s dp-0ookk.os NIH86
AcetylAcetone ME(CO)CH2(CO)ME C5H8O2 C1s kp-0cckk.os LCH03
AcetylAcetone ME(CO)CH2(CO)ME C5H8O2 O1s kp-0ookk.os LCH03
Dimethyl Malonate ME(O)CO(CH2)CO(O)ME C5H8O4 C1s kq-0cckk.os LCH03
Dimethyl Malonate ME(O)CO(CH2)CO(O)ME C5H8O4 O1s kq-0ookk.os LCH03
Proline C5H9NO2 C5H9NO2 C 1s pr-0cckk.os JS&08
Manganese carbonylhydride Mn(CO)5H C5HMnO5 C 1s mc-0cckk.os RH89
Manganese carbonylhydride Mn(CO)5H C5HMnO5 O 1s mc-0ookk.os RH89
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
Dimethyl cyclobutene C6H10 C6H10 C 1s ya-0cckk.os EL+98
Cyclohexane c-C6H10 C6H10 C 1s hg-0cckk.os HN&86
glycl-glycine (CO2H)CH(Me)NHCOCH(Me) C6H10N2O2 C1s gg-0cckk.os GC&03
glycl-glycine (CO2H)CH(Me)NHCOCH(Me) C6H10N2O2 N1s gg-0nnkk.os GC&03
glycl-glycine (CO2H)CH(Me)NHCOCH(Me) C6H10N2O2 O1s gg-0ookk.os GC&03
4-HEXEN-3-ONE C2H5(CO)C2H2(ME) C6H10O C1s ke-0cckk.os LUH99
4-HEXEN-3-ONE C2H5(CO)C2H2(ME) C6H10O O1s ke-0ookk.os LUH99
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-0ookk.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 LUH99
2-cyclohexen-1-one C6H8O C6H80 O1s kf-0ookk.os LUH99
1,4 cyclohexanedione C6H8O2 C6H8O2 C 1s kc-0cckk.os FH94
1,4 cyclohexanedione C6H8O2 C6H8O2 O 1s kc-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
1,2 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
trimethyl isocyanurate C6H9N3O3 C6H9N3O3 C 1s jg-0cckk.os UA&99
trimethyl isocyanurate C6H9N3O3 C6H9N3O3 N 1s jg-0nnkk.os UA&99
trimethyl isocyanurate C6H9N3O3 C6H9N3O3 O 1s jg-0ookk.os UA&99
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