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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 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- |