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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_17 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -3166.11350735; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_14 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -8313.18497577; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_23 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1285.89219402; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_26 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -4607.80164946; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_25 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -6460.49295031; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_27 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1313.41822891; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_24 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -823.683058594; Eh | |||
 | 18-Sep-2023 | /method_selection azapent_b3lyp | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -592.568299265; Eh | |||
 | 18-Sep-2023 | /main azapent_wo_dma | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -324.492353838; Eh | |||
 | 18-Sep-2023 | /main pent_w_dma | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -576.494482825; Eh |
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