Chasing ever higher bond orders; the strange case of beryllium.

DOI: 10.14469/hpc/10106 Metadata

Created: 2022-02-05 11:17

Last modified: 2022-02-15 13:24

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian 16 calculations

Member of collection / collaboration

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


10.14469/hpc/10103 Be2Li6 WFN
10.14469/hpc/10104 Be2Li6 NBO C2h
10.14469/hpc/10107 Be2Li6 CAS(10,13)
10.14469/hpc/10108 Be2Li6 NBO C2h Def2-TZVPPD
10.14469/hpc/10109 Be2Li6 NBO C2h Def2-TZVPPD SCRF=water
10.14469/hpc/10111 Be2 2- wB97XD/Def2-TZVPPD guess=alter freq NBO
10.14469/hpc/10112 Be2 2- CCSD/Def2-TZVPPD NBO freq
10.14469/hpc/10114 Be2 2- CCSD/Def2-TZVPPD SCRF=water
10.14469/hpc/10115 Be2 2-, CCSD(T)/Def2-TZVPPD scrf=water
10.14469/hpc/10116 Mg2 2- wB97XD/Def2-TZVPPD guess=alter freq
10.14469/hpc/10120 Be2Li2 wB97XD/Def2-TZVPPD scrf=water guess=alter C2 NBO
10.14469/hpc/10119 Be2Li2 wB97XD/Def2-TZVPPD scrf=water guess=alter C2
10.14469/hpc/10118 Be2Li2 wB97XD/Def2-TZVPPD scrf=water guess=alter C2h
10.14469/hpc/10117 Be2Li2 wB97XD/Def2-TZVPPD scrf=water guess=alter, linear
10.14469/hpc/10105 Be2Li6 3C NBO
10.14469/hpc/10121 Be2Li2 wB97XD/Def2-TZVPPD scrf=water ground stateG = -44.418631 => -44.498032 (49.8)
10.14469/hpc/10122 Li2 (4-) wB97XD/Def2-TZVPPD, SCRF=water
10.14469/hpc/10147 Li2. Li6 wB97XD/Def2-TZVPPD 2-
10.14469/hpc/10149 Li2. Li6 CCSD/Def2-TZVPPD 2-