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Collection hits:
| Collection Name |
|---|
| Ultra-Thin-Highly-Insulating-NHCs |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-May-2025 | 1BIMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 2IMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 1IMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Edge-BN-Coronene-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.37506652; Eh | |||
 | 13-Aug-2025 | NBBN-Coronene-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.32571650; Eh | |||
 | 13-Aug-2025 | BNNB-Coronene-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.32749488; Eh | |||
 | 13-Aug-2025 | Edge-BN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Mid-BN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | BNNB-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
Results 211-220 of 288 (Search time: 0.002 seconds).
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Method
- 134 GGAPBE
- 58 DFT
- 43 RPBEPBE
- 10 RPBE1PBE
- 7 RwB97XD
- 4 RM052X
- 2 RHF
- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS