| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 9-Dec-2025 | 6_iso_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -657.1226993; Eh | | | |
 | 9-Dec-2025 | 6_syn_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -657.1197809; Eh | | | |
 | 1-Jun-2026 | /1aa/wb97md4_def2tzvp/ex orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.1; RELEASE | Geometry optimization | TDDFT | def2-tzvp | -3098.38013160513083; Eh | | | |
| 1-Jun-2026 | /1k/opt_freq_triplet orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-tzvp | -12779.65441916029522; Eh | | | |
| 1-Jun-2026 | /1h/opt_freq_triplet orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-tzvp | -2485.41122153068136; Eh | | | |
| 1-Jun-2026 | /1h/dm_aniline_complex/ex orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.0; RELEASE | Single point | TDDFT | def2-tzvp | -2851.89525386270861; Eh | | | |
| 1-Jun-2026 | /1l/opt_freq_gs orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-tzvp | -3834.50379800113024; Eh | | | |
| 1-Jun-2026 | /1a/wb97md4_def2tzvp/ex orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.1; RELEASE | Single point | TDDFT | def2-tzvp | -2869.19413018177511; Eh | | | |
| 1-Jun-2026 | /1g/dm_aniline_complex/ex orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.0; RELEASE | Single point | TDDFT | def2-tzvp | -3542.02662286179793; Eh | | | |
| 1-Jun-2026 | /1k/opt_freq_gs orca | Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-tzvp | -12779.70616821834301; Eh | | | |
