| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Sulphonamides - Sulfamerazine 0 Sulphonamides - Sulfamerazine 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) | -1194.0081822; Eh | | | |
| 30-Apr-2026 | /AB-DB Monobactams - Oximonam -1 Monobactams - Oximonam -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) | -1589.04590953; Eh | | | |
| 30-Apr-2026 | /AB-DB Nitrofurans - Furazolidone 0 Nitrofurans - Furazolidone 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) | -849.29093; Eh | | | |
| 30-Apr-2026 | /AB-DB Ionomycin -1 Ionomycin -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) | -2282.35967903; Eh | | | |
| 30-Apr-2026 | /AB-DB BC-3205 +1 BC-3205 +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) | -2134.9805021; Eh | | | |
| 30-Apr-2026 | /AB-DB Calcimycin -1 Calcimycin -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) | -1742.4911546; Eh | | | |
| 30-Apr-2026 | /AB-DB Roxarsone 0 Roxarsone 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) | -2972.0092797; Eh | | | |
| 30-Apr-2026 | /AB-DB Beta lactamase inhibitors - Tazobactam -1 Beta lactamase inhibitors - Tazobactam -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) | -1381.05798910; Eh | | | |
| 30-Apr-2026 | /AB-DB Beta lactamase inhibitors - Zidebactam 0 Beta lactamase inhibitors - Zidebactam 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) | -1706.50229500; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminoglycosides - Streptomycin +3 Aminoglycosides - Streptomycin +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) | -2111.09357378; Eh | | | |
