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Collection hits:
| Collection Name |
|---|
| ChemOS2_0 |
| INVEST-molecules |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2024 | /SCS-ADC2/optimizations/modified_SCS_parameters cyclazine_optS1 | Pires-Valverde, Danillo | Orca; 4.2.1; RELEASE | Geometry optimization | - | - | - | |||
 | 20-Mar-2024 | /SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1 | Pires-Valverde, Danillo | Orca; 4.2.1; RELEASE | Geometry optimization | - | - | - | |||
 | 20-Mar-2024 | /SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optT1 | Pires-Valverde, Danillo | Orca; 4.2.1; RELEASE | Geometry optimization | - | - | - | |||
 | 20-Mar-2024 | /SCS-ADC2/optimizations/default_parameters heptazine_optT1 | Pires-Valverde, Danillo | Orca; 4.2.1; RELEASE | Geometry optimization | - | - | - | |||
 | 20-Mar-2024 | /SCS-ADC2/optimizations/default_parameters cyclazine_optS0 | Pires-Valverde, Danillo | Orca; 4.2.1; RELEASE | Geometry optimization | - | - | - | |||
 | 20-Mar-2024 | /RMS-CASPT2/optimizations heptazine_optS1S2 | Pires-Valverde, Danillo | Molcas; v23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-14-ts-t1-t2 3m-tbudavephos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.86532451; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-58-c2alt 3d-cyjohnphos-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.78542265; Eh |
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