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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2024 | c3ab-cmda-ts | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1545.10673832; Eh | |||
 | 7-May-2024 | c5ab-cmdb-ts | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1545.10745533; Eh | |||
 | 7-May-2024 | c3ab-cmda-irc-f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | - | - | -1545.11944690; Eh | |||
 | 7-May-2024 | c5ab-cmda-irc-r | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | - | - | -1545.12141974; Eh | |||
 | 7-May-2024 | c3ab-cmda-irc-r | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | - | - | -1545.13449091; Eh | |||
 | 7-May-2024 | c3ab-co3b-scan | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) GEN | -1742.78128034; Eh | |||
 | 7-May-2024 | c5ab-co3d-s17f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.73610413; Eh | |||
 | 7-May-2024 | c3ab-co3a-s13f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.73563974; Eh | |||
 | 7-May-2024 | c5ab-co3b-s9f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.74052990; Eh | |||
 | 7-May-2024 | c5ab-co3c-s15f | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD | SDD 6-31G(D,P) GEN | -1742.73493787; Eh |
Results 222611-222620 of 223548 (Search time: 0.172 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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