A new example of a quadruple bond from carbon - to Fe.

DOI: 10.14469/hpc/7537 Metadata

Created: 2020-11-08 09:18

Last modified: 2021-04-02 12:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


The NBO orbitals illustrating the quadruple bod

Member of collection / collaboration

10.14469/hpc/177 Computation data for Henry Rzepa's blog


10.14469/hpc/7535 BCo(CO)3 Wiberg
10.14469/hpc/7534 OCr(CO)3 Wiberg
10.14469/hpc/7533 NMn(CO)3 C3v Wiberg
10.14469/hpc/7532 CFe(CO)3 C3v Wiberg
10.14469/hpc/7541 NFe(CO)3 (+) Wiberg
10.14469/hpc/7539 NFe(CO)3 (+)
10.14469/hpc/7540 NMn(CO)3 C3v Wiberg triplet E = -1545.57666884
10.14469/hpc/7538 CFe(CO)3 C3v Wiberg triplet E = -1641.56561986
10.14469/hpc/7545 CRu(CO)3 Wiberg
10.14469/hpc/7548 (CO)3FeCCFe(CO)3 dimer D3d G = -3283.214361 (-3,283.233872) +12.2
10.14469/hpc/7547 PMn(CO)3 C3v Wiberg
10.14469/hpc/7546 SiFe(CO)3 Wiberg
10.14469/hpc/7555 CCoCp C5v G = -1614.104648
10.14469/hpc/7556 NFeCp C5v
10.14469/hpc/7575 NNCFe(CO)3 C3v