| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Nitrofurans - Tinidazole 0 Nitrofurans - Tinidazole 0 qm_opt-freq | Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -1175.90305235; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminoglycosides - Sisomicin +5 Aminoglycosides - Sisomicin +5 qm_elec-pot | Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D,P) | -1547.6967944; Eh | | | |
| 30-Apr-2026 | /AB-DB Nitrofurans - Tinidazole 0 Nitrofurans - Tinidazole 0 qm_elec-pot | Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D,P) | -1175.8812579; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_KIGSEB_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -2051.0268625; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_LARVUW_02_b | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -2064.308689; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_LEYSAM_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -2323.5971533; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_LEYQEN_02_b | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1748.9182195; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_LIQNEG_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1914.3930373; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_LIFCUY_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1633.9036828; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_LIQNAC_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1511.3677326; Eh | | | |
