| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Pyrazinamide 0 Pyrazinamide 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) | -433.046899852; Eh | | | |
| 30-Apr-2026 | /AB-DB Eravacycline +1 Eravacycline +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) | -1968.5919993; Eh | | | |
| 30-Apr-2026 | /AB-DB Beta lactamase inhibitors - Sulbactam -1 Beta lactamase inhibitors - Sulbactam -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) | -1140.02654857; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulphonamides - Sulfaquinoxaline -1 Sulphonamides - Sulfaquinoxaline -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) | -1307.86939155; Eh | | | |
| 30-Apr-2026 | /AB-DB Cephalosporins - Ceftazidime -1 Cephalosporins - Ceftazidime -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) | -2502.56884770; Eh | | | |
| 30-Apr-2026 | /AB-DB Cephalosporins - Cefiderocol -1 Cephalosporins - Cefiderocol -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) | -3555.0946618; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminoglycosides - Arbekacin +5 Aminoglycosides - Arbekacin +5 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) | -1947.91896274; Eh | | | |
| 30-Apr-2026 | /AB-DB Cephalosporins - Cephradine 0 Cephalosporins - Cephradine 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) | -1484.46377325; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulphonamides - Sulfaguanidine 0 Sulphonamides - Sulfaguanidine 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) | -1040.378981; Eh | | | |
| 30-Apr-2026 | /AB-DB Nitrofurans - Nifurtimox 0 Nitrofurans - Nifurtimox 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) | -1327.27194443; Eh | | | |
