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| Collection Name |
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| BN-work |
| pulling_bipyridine |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Aug-2025 | Pristine-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Mid-BN-Coronene_Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2342.84700147; Eh | |||
 | 13-Aug-2025 | Pristine-Coronene-isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2332.48765920; Eh | |||
 | 13-Aug-2025 | BNBN-Coronene-isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.33379945; Eh | |||
 | 13-Aug-2025 | NBBN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | BNBN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | /dft_calculations/electrostatic_field/strong_field moved_-1_71 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5301545491; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/weak_field moved_-1_56 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5219127872; Eh |
Results 221-230 of 288 (Search time: 0.001 seconds).
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- 134 GGAPBE
- 58 DFT
- 43 RPBEPBE
- 10 RPBE1PBE
- 7 RwB97XD
- 4 RM052X
- 2 RHF
- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS