Various DFT Levels
DOI: 10.14469/hpc/5320 Metadata
Created: 2019-03-28 17:30
Last modified: 2019-08-05 18:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5171 | Computational Data |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/5321 | wB97xD 6-311++G(d,p) Ianti/cis freq only 10050139 |
| 10.14469/hpc/5322 | wB97xD 6-311++G(d,p) I-TS1 freq only 10053981 |
| 10.14469/hpc/5323 | wB97xD 6-311++G(d,p) I-TS2 freq only 10051683 |
| 10.14469/hpc/5324 | wB97xD 6-311++G(d,p) I-TS4 freq only 10053641 |
| 10.14469/hpc/5325 | wB97xD 6-311++G(d,p) III-TS5 freq only 10050464 |
| 10.14469/hpc/5326 | M06-2X 6-31G(d,p) Ianti/cis 10050139 |
| 10.14469/hpc/5327 | M062X 6-31G(d,p) I-TS1 10050284 |
| 10.14469/hpc/5328 | M06-2X 6-31G(d,p) I-TS2 10051683 |
| 10.14469/hpc/5329 | M06-2X 6-31G(d,p) I-TS4 10053641 |
| 10.14469/hpc/5330 | M06-2X 6-31G(d,p) III-TS5 10050464 |
| 10.14469/hpc/5331 | M06-2X 6-311++G(d,p) Ianti/cis freq only 10053947 |
| 10.14469/hpc/5332 | M06-2X 6-311++G(d,p) I-TS1 freq only 10053978 |
| 10.14469/hpc/5333 | M06-2X 6-311++G(d,p) I-TS2 freq only 10053949 |
| 10.14469/hpc/5334 | M06-2X 6-311+G(d,p) I-TS4 freq only |
| 10.14469/hpc/5335 | M06-2X 6-311++G(d,p) III-TS5 freq only 10053951 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.orglett.9b01115 | Org Lett publication |