| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 9-Jun-2026 | /high-field_ESIneg Hypotaurine_C1 | Haack, Alexander; Ieritano, Christian | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -683.29529290589483; Eh | | | |
| 9-Jun-2026 | /high-field_ESIneg Irgasan_C1 | Haack, Alexander; Ieritano, Christian | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -1992.06784530960545; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulphonamides - Sulfathiazole -1 Sulphonamides - Sulfathiazole -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) | -1458.94303242; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulphonamides - Sulfaguanidine 0 Sulphonamides - Sulfaguanidine 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) | -1040.40701164; Eh | | | |
| 30-Apr-2026 | /AB-DB Cephalosporins - Cefonicid -2 Cephalosporins - Cefonicid -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) | -2820.64222503; Eh | | | |
| 30-Apr-2026 | /AB-DB Quinolones - Marbofloxacin -1 Quinolones - Marbofloxacin -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) | -1278.50612546; Eh | | | |
| 30-Apr-2026 | /AB-DB Quinolones - Trovafloxacin 0 Quinolones - Trovafloxacin 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) | -1515.34676363; Eh | | | |
| 30-Apr-2026 | /AB-DB Quinolones - Nadifloxacin -1 Quinolones - Nadifloxacin -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) | -1246.49831287; Eh | | | |
| 30-Apr-2026 | /AB-DB Sulphonamides - Sulfaguanidine 0 Sulphonamides - Sulfaguanidine 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) | -1040.378981; 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 | | | |
