| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Cefovecin -1 Cefovecin -1 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) | -2180.21960198; Eh | | | |
| 30-Apr-2026 | /AB-DB Azidocillin -1 Azidocillin -1 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) | -1592.29088408; Eh | | | |
| 30-Apr-2026 | /AB-DB Ronidazole 0 Ronidazole 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) | -753.297743262; Eh | | | |
| 30-Apr-2026 | /AB-DB Ronidazole 0 Ronidazole 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) | -753.2788931; Eh | | | |
| 30-Apr-2026 | /AB-DB Beta lactamase inhibitors - Tazobactam -1 Beta lactamase inhibitors - Tazobactam -1 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) | -1380.9648979; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminoglycosides - Kanamycin +3 Aminoglycosides - Kanamycin +3 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) | -1755.44389320; Eh | | | |
| 30-Apr-2026 | /AB-DB DHFR inhibitors - Trimethoprim 0 DHFR inhibitors - Trimethoprim 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) | -989.0147892; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulphonamides - Sulfamethazine -1 Sulphonamides - Sulfamethazine -1 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) | -1232.7677849; Eh | | | |
| 30-Apr-2026 | /AB-DB Penicillins - Azlocillin -1 Penicillins - Azlocillin -1 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) | -1898.92475210; Eh | | | |
| 30-Apr-2026 | /AB-DB Cephalosporins - Cefotaxime -1 Cephalosporins - Cefotaxime -1 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) | -2216.0424591; Eh | | | |
