| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Others - Pseudomonic_acid_A -1 Others - Pseudomonic_acid_A -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) | -1693.84517216; Eh | | | |
| 30-Apr-2026 | /AB-DB Oxazolidinones - Sutezolid 0 Oxazolidinones - Sutezolid 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) | -1509.78137354; Eh | | | |
| 30-Apr-2026 | /AB-DB DHFR inhibitors - Iclaprim-S 0 DHFR inhibitors - Iclaprim-S 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) | -1181.9272889; Eh | | | |
| 30-Apr-2026 | /AB-DB Penethamate_hydriodide +1 Penethamate_hydriodide +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) | -1720.7829425; Eh | | | |
| 30-Apr-2026 | /AB-DB Quinolones - Norfloxacin 0 Quinolones - Norfloxacin 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) | -1110.34001143; Eh | | | |
| 30-Apr-2026 | /AB-DB Carbapenems - Faropenem -1 Carbapenems - Faropenem -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) | -1294.89143596; Eh | | | |
| 30-Apr-2026 | /AB-DB Others - Enterobactin -3 Others - Enterobactin -3 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 | UB3LYP | 6-31G(D,P) | -3712.2901189; Eh | | | |
| 30-Apr-2026 | /AB-DB Cephalosporins - Nitrocefin -1 Cephalosporins - Nitrocefin -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) | -2426.39641090; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminoglycosides - Sisomicin +4 Aminoglycosides - Sisomicin +4 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) | -1548.46256873; Eh | | | |
| 30-Apr-2026 | /AB-DB Penicillins - Carbenicillin -2 Penicillins - Carbenicillin -2 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) | -1616.81040056; Eh | | | |
