3-Methyl-5-phenylpyrazole: a crystallographic enigma?
DOI: 10.14469/hpc/10406 Metadata
Created: 2022-05-03 09:36
Last modified: 2022-06-16 07:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations at the B3LYP+GD3BJ/Def2-SVPP and Def2-TZVPP level
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10405 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, fully asym, freq , saddle=0 G = -1984.448369 |
| 10.14469/hpc/10468 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, saddle=1, DCM, G = -1984.442004 IRC |
| 10.14469/hpc/10384 | MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, fully asym, freq , saddle=0 G = -1986.712743 |
| 10.14469/hpc/10409 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, DCM, saddle=0, G = -1984.460070 |
| 10.14469/hpc/10411 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, saddle=1, DCM, G = -1984.442004 |
| 10.14469/hpc/10416 | MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, TS for PT saddle=2 G = -1986.689979 |
| 10.14469/hpc/10425 | MEPHPY01 B3LYP no dispersion. Def2-TZVPP, in gas phase, separated zwitterionic intermediate stacked +- G = -1985.689131 |
| 10.14469/hpc/10423 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, single zwitterionic intermediate +/- stacked orthogonally => 4NH, G = -1984.448365 |
| 10.14469/hpc/10432 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, TS for PT IRC |
| 10.14469/hpc/10412 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, separated zwitterionic intermediate stacked +- G = -1984.426827 ( -1984.448369) DG = 13.5 |
| 10.14469/hpc/10426 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, TS for PT saddle=4 G = -1984.428907 |
| 10.14469/hpc/10401 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, saddle=1, TS for PT G = -1984.428898, DG = 12.2 |
| 10.14469/hpc/10433 | MEPHPY01 B3LYP no dispersion. Def2-SVPP, in gas phase, saddle=1 |
| 10.14469/hpc/10413 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in DCM, separated zwitterionic intermediate stacked +- G = -1984.439305 DG = 13.0 |
| 10.14469/hpc/10421 | MEPHPY01 B3LYP no dispersion. Def2-SVPP, in gas phase, saddle=0, non zwitterionic G = -1984.241838 |
| 10.14469/hpc/10422 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, double zwitterionic intermediate stacked ++/--, => 4NH, G = -1984.448365 |
| 10.14469/hpc/10511 | MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, in gas phase, separated zwitterionic intermediate stacked +- G -1986.688467 |
| 10.14469/hpc/10448 | MEPHPY01 B3LYP no dispersion. Def2-TZVPP, in gas phase, separated zwitterionic intermediate stacked +- G= -1986.481384 |
| 10.14469/hpc/10427 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, TS for PT saddle=3 G =-1984.431457 (less than G = -1984.428923) |
| 10.14469/hpc/10441 | MEPHPY01 B3LYP+GD3BJ. DCM, Def2-TZVPP, separated zwitterionic intermediate stacked +- G= -1986.703562 |
| 10.14469/hpc/10415 | MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, TS for PT saddle=1 G = -1986.687978 (2 -ve , saddle=0 -1986.712743) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/10512 | Blog post: 3-Methyl-5-phenylpyrazole: a crystallographic enigma? |