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| Collection Name |
|---|
| MCsrPDFT-NonKekule |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Nov-2025 | C12 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -462.832618084; Eh | |||
 | 7-Nov-2025 | Triangulene_ | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -844.901280255; Eh | |||
 | 7-Nov-2025 | Heptauthrene | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -1075.75326148; Eh | |||
 | 7-Nov-2025 | Diphenalenyl | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -999.582248761; Eh | |||
 | 7-Nov-2025 | CV | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
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