Search
Add filters:
Use filters to refine the search results.
Collection hits:
| Collection Name |
|---|
| NaTMP_multisilylations |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 16-Apr-2026 | 05U | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2202.30523141; Eh | |||
![]() | 16-Apr-2026 | 0G | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2290.72952069; Eh | |||
![]() | 16-Apr-2026 | 58U | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2164.24246327; Eh | |||
![]() | 16-Apr-2026 | 0522U | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2505.30779929; Eh | |||
| 21-Oct-2025 | TS2B_homodimer_not_SN2_PMDETA_Na_toluene_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -2895.59353152; Eh | ||||
| 21-Oct-2025 | TS2C_PMDETA_Na_toluene_SiEt3_Cl_same_side | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1941.46443451; Eh | ||||
| 21-Oct-2025 | TS1C_dimer_PMDETA_arm_Na_TMP_H_toluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2454.88569420; Eh | ||||
| 21-Oct-2025 | TS2E_heterotrimer_2PMDETA_3Na_2TMP_1toluene_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -3603.98797753; Eh | ||||
| 21-Oct-2025 | TS2D_heterodimer_PMDETA_Na_toluene_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -3033.19463003; Eh |
Results 395331-395340 of 397032 (Search time: 0.27 seconds).
Discover
Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >
