VCD calibrations of oxirane-trans-2,3-d2 (S,S)
DOI: 10.14469/hpc/9136 Metadata
Created: 2021-09-25 19:37
Last modified: 2022-01-12 12:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: D. Christopher Braddock
Description
Gaussian VCD calculations for harmonic and anharmonic VCD responses.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| oxirane (ethylene oxide)-trans-2,3-d2-expt.jpg | 166KB | image/jpeg | Experimental spectrum for d2-oxirane |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9239 | Computational and experimental data for Vibrational circular dichroism (VCD) analysis for a Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/9137 | oxirane (ethylene oxide)-trans-2,3-d2 (R,R) RHF chloroform Def2-TZVPP |
| 10.14469/hpc/9138 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) wB97XD chloroform Def2-TZVPP using iso=1 |
| 10.14469/hpc/9139 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) RHF chloroform Def2-TZVPP test of iso=2 harmonic only |
| 10.14469/hpc/9140 | oxirane (ethylene oxide)-trans-2,3-d0 RHF chloroform Def2-TZVPP test of iso=1 harmonic only |
| 10.14469/hpc/9141 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) RHF chloroform Def2-TZVPP iso=2 anharmonic |
| 10.14469/hpc/9142 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) wB97XD chloroform Def2-TZVPP using iso=2, anharmonic |
| 10.14469/hpc/9145 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) wB97XD chloroform Def2-TZVPP using iso=2 harmonic part only |
| 10.14469/hpc/9146 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) MN15 chloroform Def2-TZVPP using iso=2 and vibrot |
| 10.14469/hpc/9147 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) APFD chloroform Def2-TZVPP using iso=2 and vibrot |
| 10.14469/hpc/9148 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) wB97XD chloroform Def2-TZVPP using iso=2 and vibrot |
| 10.14469/hpc/9149 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) TPSSh chloroform Def2-TZVPP using iso=2, harmonic only |
| 10.14469/hpc/9150 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) RevTPSS chloroform Def2-TZVPP using iso=2 and vibrot |
| 10.14469/hpc/9151 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) MN15L chloroform Def2-TZVPP using iso=2 and vibrot |
| 10.14469/hpc/9152 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) BMK chloroform Def2-TZVPP using iso=2 and vibrot |
| 10.14469/hpc/9153 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) wB97XD chloroform Def2-TZVPP using iso=3 and vibrot |
| 10.14469/hpc/9154 | oxirane (ethylene oxide)-trans-2,3-d2 (S,S) TPSSh chloroform Def2-TZVPP using iso=2, anharmonic |