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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /def2SVP/M062X TS4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -347.596353041; Eh | |||
| 14-Jun-2024 | /def2SVP/BMK TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RBMK | DEF2SVP | -347.509649795; Eh | |||
| 14-Jun-2024 | /631Gd/D3BJ_PBEPBE B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-31G(D) | -347.601899034; Eh | |||
| 14-Jun-2024 | /def2SVP/CAM_B3LYP TS4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RCAM-B3LYP | DEF2SVP | -347.551683485; Eh | |||
| 14-Jun-2024 | /631Gd/D3BJ_B3LYP TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) | -348.055293259; Eh | |||
| 14-Jun-2024 | /def2SVP/PBEh1PBE TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBEh1PBE | DEF2SVP | -347.397834562; Eh | |||
| 14-Jun-2024 | /631Gd/X3LYP A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RX3LYP | 6-31G(D) | -347.851497461; Eh | |||
| 14-Jun-2024 | /631Gd/B1LYP B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB1LYP | 6-31G(D) | -347.820825399; Eh | |||
| 14-Jun-2024 | /631Gd/M06L A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | 6-31G(D) | -347.979973402; Eh | |||
| 14-Jun-2024 | /def2SVP/M062X TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -347.607862263; Eh |
Results 320061-320070 of 320318 (Search time: 0.31 seconds).
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Subject
- 2576 Reactivity
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2314 Mass spectrometry
- 2118 Peptides
- 2113 Conformation analysis
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Date issued
- 1 2020