| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 30-Apr-2026 | /AB-DB Efflux pumps inhibitors - MBX2931 0 Efflux pumps inhibitors - MBX2931 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) | -2007.96596842; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminocoumarins - Isovanillobiocin -1 Aminocoumarins - Isovanillobiocin -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) | -2671.95814704; Eh | | | |
| 30-Apr-2026 | /AB-DB Efflux pumps inhibitors - MBX2931 0 Efflux pumps inhibitors - MBX2931 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) | -2007.9461036; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminocoumarins - Isovanillobiocin -1 Aminocoumarins - Isovanillobiocin -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) | -2671.853597; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminocoumarins - Ribostamycin +3 Aminocoumarins - Ribostamycin +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) | -1640.92067722; Eh | | | |
| 30-Apr-2026 | /AB-DB Tetracyclines - Omadacycline +1 Tetracyclines - Omadacycline +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) | -1875.30607574; Eh | | | |
| 30-Apr-2026 | /AB-DB Aminocoumarins - Ribostamycin +3 Aminocoumarins - Ribostamycin +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 | RB3LYP | 6-31G(D,P) | -1640.4389448; Eh | | | |
| 30-Apr-2026 | /AB-DB Tetracyclines - Omadacycline +1 Tetracyclines - Omadacycline +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) | -1875.2088664; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulfathiourea -1 Sulfathiourea -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) | -1382.6632798; Eh | | | |
| 25-Mar-2026 | /HTS AuCl2_CSD_KOKPUV_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -2529.378576; Eh | | | |
