Expanded Rydberg-shell Hypervalency
DOI: 10.14469/hpc/3372 Metadata
Created: 2017-12-04 13:46
Last modified: 2018-03-03 10:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Populating the Rydberg shells with electrons
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3268 | Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR). |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/2743 | IRC for dissociation of CH3F(2-) |
| 10.14469/hpc/3407 | PH4 radical Wiberg |
| 10.14469/hpc/3409 | AsH4 radical WFN |
| 10.14469/hpc/3412 | CH3F (2-)/CASSCF(12,12)/Def2-TZVPPD WFN |
| 10.14469/hpc/3450 | NH4 (-) Wiberg |
| 10.14469/hpc/3375 | CH3F(2-) NBO, Def2-TZVPPD/water |
| 10.14469/hpc/3410 | AsH4 radical Wiberg |
| 10.14469/hpc/3441 | Cr(Me)6 3- Quartet Def2-TZVPPD NBO |
| 10.14469/hpc/2988 | CH3F(2-) NBO, freq Def2-QZVPPD basis |
| 10.14469/hpc/3378 | NH4 radical, WFN |
| 10.14469/hpc/3237 | CH4 (2-) NBO |
| 10.14469/hpc/2835 | CH3F(2-) WFN |
| 10.14469/hpc/3261 | NH4 radical, Wiberg bond index on N 2.8198, on H 0.8365. Rydberg population 0.36421. |
| 10.14469/hpc/3451 | NH4(-) CASSCF(10,11) WFN |
| 10.14469/hpc/3379 | CH4, Def2-TZBPPD, water, NBO |
| 10.14469/hpc/3394 | HF(-) CASSCF(7,8) |
| 10.14469/hpc/3452 | NH4 (-) WFN |
| 10.14469/hpc/3373 | CH4 (2-) WFN |
| 10.14469/hpc/2776 | IRC for dissociation of CH3F(2-) |
| 10.14469/hpc/3274 | HF (-) Wiberg |
| 10.14469/hpc/3406 | PH4 radical WFN |
| 10.14469/hpc/2944 | cH3F(1-) NBO only |
| 10.14469/hpc/2938 | CH3F(1-) WFN |
| 10.14469/hpc/3560 | CMe3F(2-) Def2-TZVPPD NBO |
| 10.14469/hpc/3561 | CMe3F(2-) Def2-TZVPPD WFN |
| 10.14469/hpc/3573 | CMe3F(2-) NMR |
| 10.14469/hpc/3574 | TMS wB97XD/Def2-TZVPPD Water |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/191837 | CH4(2-)/Def2-TZVPPD, water |
| References | 10.14469/ch/191916 | CF4(2-)/Def2-TZVPPD Water, NBO analysis |
| References | 10.14469/ch/191918 | CH2F2(2-)/Def2-TZVPPD Water, NBO analysis |
| References | 10.14469/ch/191919 | CH3F(2-)/Def2-TZVPPD Water, NBO analysis |
| References | 10.14469/hpc/3374 | Blog: Real hypervalency in a small molecule. |
| References | 10.14469/hpc/3376 | Wiki: Hypervalency |
| References | 10.14469/hpc/3405 | Blog: Identification of a simplest hypervalent hydrogen fluoride anion. |
| References | 10.14469/hpc/3575 | Blog: Hypervalent hydrogen? |