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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2022 | PW12-1e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GEN | -4166.75946829; Eh | |||
 | 18-Mar-2022 | PW12 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -4166.61988306; Eh | |||
 | 18-Mar-2022 | TEOA_cat-rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -517.714884767; Eh | |||
 | 18-Mar-2022 | TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -517.914749547; Eh | |||
 | 18-Mar-2022 | TEOA-aldehyde | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | GEN | -516.699945000; Eh | |||
 | 18-Mar-2022 | TEOA-enol | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | GEN | -516.686523310; Eh | |||
 | 18-Mar-2022 | Ru(bpy)3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -1579.46071324; Eh | |||
 | 18-Mar-2022 | Ru(bpy)3-3MLCT | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -1579.37570140; Eh | |||
 | 18-Mar-2022 | Ru(bpy)3-red | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -1579.56066998; Eh | |||
 | 18-Mar-2022 | Ru(bpy)3-ox | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GEN | -1579.24909467; Eh |
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