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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | ag_oh_3 | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -41.33353208; eV | |||
 | 19-Jan-2026 | ag_oh_3_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -41.34156621; eV | |||
 | 19-Jan-2026 | au_bare_fermi | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -23.08715685; eV | |||
 | 26-May-2025 | /cluster_C/protonated PROT-Int1-from-PROT-TS2-irc_ener_opt_freq_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2932.53124482; Eh | |||
 | 26-May-2025 | /cluster_C/protonated PROT-Int1-from-PROT-TS1-irc_ener_opt_freq_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2932.53123933; Eh | |||
 | 26-May-2025 | /cluster_A/protonated PROT-Reac-from-PROT-TS1-irc_ener_opt_freq_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2932.56480752; Eh | |||
 | 26-May-2025 | /cluster_A/deprotonated Reac_ener_opt_freq_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2931.97036967; Eh | |||
 | 26-May-2025 | /cluster_B/protonated PROT-TS2_ener_opt_freq_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | 6-31G(D) | -2932.50650082; Eh | |||
 | 26-May-2025 | /cluster_B/protonated PROT-TS1_ener_opt_freq_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | 6-31G(D) | -2932.50916682; Eh | |||
 | 26-May-2025 | /cluster_B/protonated PROT-TS1_irc_ | Serapian, Stefano A. | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | 6-31G(D) | -2932.50918035; Eh |
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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