Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Kemnitz, Carl R., Ellison, G. Barney, Karney, William L., Borden, Weston Thatcher (2000) CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum. Journal Of The American Chemical Society, 122 (6) 1098-1101 doi:10.1021/ja9907257

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleCASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum
JournalJournal Of The American Chemical Society
AuthorsKemnitz, Carl R.Author
Ellison, G. BarneyAuthor
Karney, William L.Author
Borden, Weston ThatcherAuthor
Year2000 (February)Volume122
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja9907257Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID1569423Long-form Identifiermindat:1:5:1569423:2
GUID0
Full ReferenceKemnitz, Carl R., Ellison, G. Barney, Karney, William L., Borden, Weston Thatcher (2000) CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum. Journal Of The American Chemical Society, 122 (6) 1098-1101 doi:10.1021/ja9907257
Plain TextKemnitz, Carl R., Ellison, G. Barney, Karney, William L., Borden, Weston Thatcher (2000) CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum. Journal Of The American Chemical Society, 122 (6) 1098-1101 doi:10.1021/ja9907257
In(2000, February) Journal Of The American Chemical Society Vol. 122 (6) American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Kemnitz, Carl R., Karney, William L., Borden, Weston Thatcher (1998) Why Are Nitrenes More Stable than Carbenes? An Ab Initio Study. Journal Of The American Chemical Society, 120 (14) 3499-3503 doi:10.1021/ja973935x
Du, Ping, Borden, Weston Thatcher (1987) Ab initio calculations predict a singlet ground state for tetramethyleneethane. Journal Of The American Chemical Society, 109 (3) 930-931 doi:10.1021/ja00237a066
Hrovat, David A., Waali, Edward E., Borden, Weston Thatcher (1992) Ab initio calculations of the singlet-triplet energy difference in phenylnitrene. Journal Of The American Chemical Society, 114 (22) 8698-8699 doi:10.1021/ja00048a052
Gritsan, Nina P., Likhotvorik, Igor, Tsao, Meng-Lin, Çelebi, Nil, Platz, Matthew S., Karney, William L., Kemnitz, Carl R., Borden, Weston Thatcher (2001) Ring-Expansion Reaction of Cyano-Substituted Singlet Phenyl Nitrenes:  Theoretical Predictions and Kinetic Results from Laser Flash Photolysis and Chemical Trapping Experiments. Journal Of The American Chemical Society, 123 (7) 1425-1433 doi:10.1021/ja002594b
Karney, William L., Borden, Weston Thatcher (1997) Ab InitioStudy of the Ring Expansion of Phenylnitrene and Comparison with the Ring Expansion of Phenylcarbene. Journal Of The American Chemical Society, 119 (6) 1378-1387 doi:10.1021/ja9635241
Du, Ping., Hrovat, David A., Borden, Weston Thatcher. (1986) Ab initio calculations of the singlet-triplet energy separation in 3,4-dimethylenefuran and related diradicals. Journal Of The American Chemical Society, 108 (25) 8086-8087 doi:10.1021/ja00285a034
Hrovat, David A., Morokuma, Keiji, Borden, Weston Thatcher (1994) The Cope Rearrangement Revisited Again. Results of Ab Initio Calculations beyond the CASSCF Level. Journal Of The American Chemical Society, 116 (3) 1072-1076 doi:10.1021/ja00082a032
Hrovat, David A., Borden, Weston Thatcher (1992) CASSCF calculations find that a D8h geometry is the transition state for double bond shifting in cyclooctatetraene. Journal Of The American Chemical Society, 114 (14) 5879-5881 doi:10.1021/ja00040a071
Hrovat, David A., Borden, Weston Thatcher (2001) CASSCF and CASPT2 Calculations on the Cleavage and Ring Inversion of Bicyclo[2.2.0]hexane Find that These Reactions Involve Formation of a Common Twist-Boat Diradical Intermediate. Journal Of The American Chemical Society, 123 (17) 4069-4072 doi:10.1021/ja004209o
Hrovat, David A., Borden, Weston Thatcher (1990) Ab initio calculations find that formation of cubyl cation requires less energy than formation of 1-norbornyl cation. Journal Of The American Chemical Society, 112 (8) 3227-3228 doi:10.1021/ja00164a062
Coolidge, Michael B., Yamashita, Koichi, Morokuma, Keiji, Borden, Weston Thatcher (1990) Ab initio MCSCF and CI calculations of the singlet-triplet energy differences in oxyallyl and in dimethyloxyallyl. Journal Of The American Chemical Society, 112 (5) 1751-1754 doi:10.1021/ja00161a015
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: August 28, 2025 00:12:51
Go to top of page