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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2024 | furan-dg | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -552.410235798; Eh | |||
 | 7-May-2024 | sbf | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -604.571796414; Eh | |||
 | 7-May-2024 | carbonate | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -426.099667603; Eh | |||
 | 7-May-2024 | ene | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -306.380892663; Eh | |||
 | 7-May-2024 | acetate | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -228.482738011; Eh | |||
 | 7-May-2024 | cl | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -460.297440769; Eh | |||
 | 7-May-2024 | c3ab-cmdb-pre2 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1545.10227179; Eh | |||
 | 7-May-2024 | c5ab-cmdb-pre2 | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1545.10415717; Eh | |||
 | 7-May-2024 | c3ab-cmdb-ts | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1545.10222556; Eh | |||
 | 7-May-2024 | c5ab-cmda-ts | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1545.11540247; Eh |
Results 222601-222610 of 223548 (Search time: 0.168 seconds).
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- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 1664 Density functional calculations
- 1523 Homogeneous catalysis
- 968 Water splitting
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