ioChem-Find: IRS-DA

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Universitat de Girona

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IRS-DA

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-4-62

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Method

12 RMP2-Full
3 RMN15

Basis

10 AUG-CC-PVDZ GEN
5 AUG-CC-PVTZ GEN

Stoichiometry

2 C2H2N2
1 C11H5BrF5N
1 C11H5ClF5N
1 C11H5F5IN
1 C26H17BBrF6N5O2
1 C26H17BClF6N5O2
1 C26H17BF6IN5O2
1 C5H5N
1 C6BrF5
1 C6ClF5
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Program name

15 Gaussian

Calculation type

11 Single point Minimum
3 Geometry optimization Minimum
1 Single point Structure

Author

15 Iglesias-Reguant, Alex

Institution

15 Universitat de Girona

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