Expanded Rydberg-shell Hypervalency

DOI: 10.14469/hpc/3372 Metadata

Created: 2017-12-04 13:46

Last modified: 2018-03-03 10:26

Author: Henry Rzepa

Populating the Rydberg shells with electrons

Member of

DOIDescription
10.14469/hpc/3268 Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR).

Members

DOIDescription
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

DOIDescription
10.14469/ch/191837 CH4(2-)/Def2-TZVPPD, water
10.14469/ch/191916 CF4(2-)/Def2-TZVPPD Water, NBO analysis
10.14469/ch/191918 CH2F2(2-)/Def2-TZVPPD Water, NBO analysis
10.14469/ch/191919 CH3F(2-)/Def2-TZVPPD Water, NBO analysis
10.14469/hpc/3374 Blog: Real hypervalency in a small molecule.
10.14469/hpc/3376 Wiki: Hypervalency
10.14469/hpc/3405 Blog: Identification of a simplest hypervalent hydrogen fluoride anion.
10.14469/hpc/3575 Blog: Hypervalent hydrogen?

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