CCSD(T) calibration using HC≡CH => HC≡C* + H* => C⩸C + H*
DOI: 10.14469/hpc/5684 Metadata
Created: 2019-05-23 15:40
Last modified: 2020-05-18 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
ΔΔE(H) 15.0 - 16.8 kcal/mol (exp). CCSD(T)/Def2-TZVPPD needs correction by ~+4.6 kcal/mol for the excessive calculated stability of C2 predicted by this method.wB97Xd/Def2-SVP needs correction by -27.8
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CC-75.7855463.log | 113KB | chemical/x-gaussian-log | CCSD(T)/Def2-TZVPP log files |
| HCCH-77.1921235.log | 161KB | chemical/x-gaussian-log | CCSD(T)/Def2-TZVPP log files |
| H-0.4998248.log | 26KB | chemical/x-gaussian-log | CCSD(T)/Def2-TZVPP log files |
| HCC-76.471186.log | 257KB | chemical/x-gaussian-log | CCSD(T)/Def2-TZVPP log files |
| C2-energies.txt | 344 | text/plain | V1. Energies for HCCH => C2 + 2H calibration |
| C2-energies.txt | 337 | text/plain | V2 Energies for HCCH => C2 + 2H calibration |
| C2-energies.txt | 2KB | text/plain | V3 Energies for HCCH => C2 + 2H calibration |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5691 | Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕. |