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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2025 | tolpyralate_CONF1303_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2001.98578828; Eh | |||
 | 18-Mar-2025 | tolpyralate_CONF1302_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2001.98558890; Eh | |||
 | 18-Mar-2025 | tolpyralate_CONF1294_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2001.98894548; Eh | |||
 | 22-May-2025 | /16 16_NBO | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2TZVPP | -541.297389; Eh | |||
 | 9-Apr-2025 | /clean surface_723 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.41838248; eV | |||
 | 9-Apr-2025 | /clean surface_724 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.74746571; eV | |||
 | 9-Apr-2025 | /clean surface_725 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.16938201; eV | |||
| 22-May-2025 | /16 16_tBuI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -996.9642192; Eh | |||
| 22-May-2025 | /16 16_tBuI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -996.9506904; Eh | |||
| 22-May-2025 | /16 16_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD; UPBE1PBE; UM062X | DEF2SVP DEF2TZVPP | -541.2648411; Eh |
Results 386701-386710 of 397199 (Search time: 0.237 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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