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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28-Apr-2026 | IM4 | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2924.46107043; Eh | ||||
| 28-Apr-2026 | PPh3 | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1034.80681925; Eh | ||||
| 28-Apr-2026 | OTf- | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -960.351583369; Eh | ||||
| 28-Apr-2026 | TS1OA_R | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3391.41749803; Eh | ||||
| 28-Apr-2026 | TS1OA_P | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3391.42577089; Eh | ||||
| 28-Apr-2026 | TS2MI_R | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3138.19607080; Eh | ||||
| 28-Apr-2026 | TS2MI_P | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3138.24710639; Eh | ||||
| 28-Apr-2026 | P_trans6 | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1351.31713288; Eh | ||||
| 28-Apr-2026 | TS1OA | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -3391.40146743; Eh | ||||
| 28-Apr-2026 | TS3OA | DeSnoo, William; Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2924.44737040; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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