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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-99-lig/3z-adjohnphos-99-lig-opt 3z-adjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1581.60933214; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-23-ts-c5-c6/3z-adjohnphos-23-ts-c5-c6-orcasp 3z-adjohnphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.32703198; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-25-ts-t5-t6/3z-adjohnphos-25-ts-t5-t6-orcasp 3z-adjohnphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.33962080; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2/9a-cbujohnphos-00-lpdoh2-orcasp 9a-cbujohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2786.66578599; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-24-t5/3z-adjohnphos-24-t5-orcasp 3z-adjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.36020635; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-99-lig/3z-adjohnphos-99-lig-orcasp 3z-adjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1579.98851379; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-23-ts-c5-c6/3z-adjohnphos-23-ts-c5-c6-opt 3z-adjohnphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.13980939; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-20-ts-t3-t4/3z-adjohnphos-20-ts-t3-t4-opt 3z-adjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.08750043; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-22-c5/3z-adjohnphos-22-c5-opt 3z-adjohnphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.17934124; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-21-t4/3z-adjohnphos-21-t4-opt 3z-adjohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.11745920; Eh |
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