| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Quinolones - Pefloxacin 0 Quinolones - Pefloxacin 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) | -1149.5175317; Eh | | | |
| 30-Apr-2026 | /AB-DB Others - Metronidazole 0 Others - Metronidazole 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) | -623.8862683; Eh | | | |
| 30-Apr-2026 | /AB-DB Others - HT33342 +1 Others - HT33342 +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) | -1449.9287458; Eh | | | |
| 30-Apr-2026 | /AB-DB Oritavancin +2 Oritavancin +2 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) | -7220.1499491; Eh | | | |
| 30-Apr-2026 | /AB-DB Bacitracin 0 Bacitracin 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) | -5110.0011373; Eh | | | |
| 30-Apr-2026 | /AB-DB Clometocillin -1 Clometocillin -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) | -2462.41544613; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulfathiourea -1 Sulfathiourea -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) | -1382.76697498; Eh | | | |
| 30-Apr-2026 | /AB-DB Clometocillin -1 Clometocillin -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) | -2462.3211516; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulfaperin -1 Sulfaperin -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) | -1193.54310273; Eh | | | |
| 30-Apr-2026 | /AB-DB Nemonoxacin 0 Nemonoxacin 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) | -1242.33223378; Eh | | | |
