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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-92-ts-hc2-hc3/3e-pcy3-92-ts-hc2-hc3-orcasp 3e-pcy3-92-ts-hc2-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.05511618; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-89-hc1/3e-pcy3-89-hc1-orcasp 3e-pcy3-89-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.08209614; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-91-hc2/3e-pcy3-91-hc2-orcasp 3e-pcy3-91-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.07147190; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-87-ts-c2-naphboh2-hc1/3e-pcy3-87-ts-c2-naphboh2-hc1-opt 3e-pcy3-87-ts-c2-naphboh2-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.64451257; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-86-c2-naphboh2/3e-pcy3-86-c2-naphboh2-opt 3e-pcy3-86-c2-naphboh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.66467125; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-88-hc1-boh3/3e-pcy3-88-hc1-boh3-opt 3e-pcy3-88-hc1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.66816394; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-85-c2dim/3e-pcy3-85-c2dim-opt 3e-pcy3-85-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3267.49176069; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-87-ts-c2-naphboh2-hc1/3e-pcy3-87-ts-c2-naphboh2-hc1-orcasp 3e-pcy3-87-ts-c2-naphboh2-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2443.99694434; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-86-c2-naphboh2/3e-pcy3-86-c2-naphboh2-orcasp 3e-pcy3-86-c2-naphboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2444.00745672; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-88-hc1-boh3/3e-pcy3-88-hc1-boh3-orcasp 3e-pcy3-88-hc1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2444.01771021; Eh |
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