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Collection hits:
| Collection Name |
|---|
| Chloromethane |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Mar-2026 | Chloromethane | Matsutani, Satoshi | GRRM; 25 | MIN | wB97XD | def2svpp | -499.911846814122; Eh | - | - | |
 | 5-Mar-2026 | 2-Naphthylcarbaldehyde_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -499.1549997504; Eh | |||
 | 5-Mar-2026 | IIIbi_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.005361797; Eh | |||
 | 5-Mar-2026 | IIIai_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5368.993010796; Eh | |||
 | 5-Mar-2026 | IIIs_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.008894560; Eh | |||
 | 5-Mar-2026 | IIi_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.010562269; Eh | |||
 | 5-Mar-2026 | IVi_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.026581569; Eh | |||
 | 5-Mar-2026 | I_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -4869.848429314; Eh | |||
 | 5-Mar-2026 | nitromethane_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -245.0179761064; Eh |
Results 384131-384140 of 397199 (Search time: 0.267 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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