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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-41-p1-boh3/3c-pipr3-41-p1-boh3-orcasp 3c-pipr3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2230.04976878; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-43-t3-lig/3c-pipr3-43-t3-lig-orcasp 3c-pipr3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.35892730; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-42-p1/3c-pipr3-42-p1-orcasp 3c-pipr3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1978.11842020; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-40-ts-t2-p1/3c-pipr3-40-ts-t2-p1-opt 3c-pipr3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.16891463; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-25-ts-t5-t6/3c-pipr3-25-ts-t5-t6-opt 3c-pipr3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.48241238; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-39-t2-lig/3c-pipr3-39-t2-lig-opt 3c-pipr3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.19290375; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-24-t5/3c-pipr3-24-t5-opt 3c-pipr3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.48667720; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-40-ts-t2-p1/3c-pipr3-40-ts-t2-p1-orcasp 3c-pipr3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2229.99744145; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-25-ts-t5-t6/3c-pipr3-25-ts-t5-t6-orcasp 3c-pipr3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.81571017; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-23-ts-c5-c6/3c-pipr3-23-ts-c5-c6-orcasp 3c-pipr3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.81184680; Eh |
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