| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Cephalosporins - Cefmenoxime -1 Cephalosporins - Cefmenoxime -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) | -2682.7419324; 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 Quinolones - Marbofloxacin -1 Quinolones - Marbofloxacin -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) | -1278.3949948; Eh | | | |
| 30-Apr-2026 | /AB-DB Oxazolidinones - Sutezolid 0 Oxazolidinones - Sutezolid 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) | -1509.7604217; Eh | | | |
| 30-Apr-2026 | /AB-DB Monobactams - Gloximonam 0 Monobactams - Gloximonam 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) | -1974.6348689; Eh | | | |
| 30-Apr-2026 | /AB-DB Nitrofurans - Nifuratel 0 Nitrofurans - Nifuratel 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) | -1326.1108411; Eh | | | |
| 30-Apr-2026 | /AB-DB Dalbavancin +1 Dalbavancin +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) | -6988.1574339; Eh | | | |
| 5-May-2026 | /{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site B Second oxo site | Bandeira, Nuno; Miras, Haralampos | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-SV(P); def2/J; CPCM(water); def2-TZVP | -43298.85549283589353; Eh | | | |
| 5-May-2026 | /{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site B Same oxo site | Bandeira, Nuno; Miras, Haralampos | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-SV(P); def2/J; CPCM(water); def2-TZVP | -43298.90371559522464; Eh | | | |
| 5-May-2026 | /{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site A Second oxo site | Bandeira, Nuno; Miras, Haralampos | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-SV(P); def2/J; CPCM(water); def2-TZVP | -43298.87067285978264; Eh | | | |
