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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-pcy3-15-t2/3e-pcy3-15-t2-opt 3e-pcy3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.73006366; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-17-ts-t2-t3/3e-pcy3-17-ts-t2-t3-orcasp 3e-pcy3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.90454137; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-14-ts-t1-t2/3e-pcy3-14-ts-t1-t2-orcasp 3e-pcy3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63249417; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-16-t2-h2o/3e-pcy3-16-t2-h2o-orcasp 3e-pcy3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.92205742; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-15-t2/3e-pcy3-15-t2-orcasp 3e-pcy3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.66373711; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-12-ts-rxt-t1/3e-pcy3-12-ts-rxt-t1-opt 3e-pcy3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.71234583; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-10-ts-c3-c4/3e-pcy3-10-ts-c3-c4-opt 3e-pcy3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.96734014; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-11-c4/3e-pcy3-11-c4-opt 3e-pcy3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.98715239; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-13-t1/3e-pcy3-13-t1-opt 3e-pcy3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.72321019; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-12-ts-rxt-t1/3e-pcy3-12-ts-rxt-t1-orcasp 3e-pcy3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63706407; Eh |
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