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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-pcy3-25-ts-t5-t6/3e-pcy3-25-ts-t5-t6-opt 3e-pcy3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.01330778; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-39-t2-lig/3e-pcy3-39-t2-lig-opt 3e-pcy3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.26451747; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-24-t5/3e-pcy3-24-t5-opt 3e-pcy3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.03037424; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-23-ts-c5-c6/3e-pcy3-23-ts-c5-c6-orcasp 3e-pcy3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.88414550; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-25-ts-t5-t6/3e-pcy3-25-ts-t5-t6-orcasp 3e-pcy3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.88470781; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-39-t2-lig/3e-pcy3-39-t2-lig-orcasp 3e-pcy3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2928.16874455; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-24-t5/3e-pcy3-24-t5-orcasp 3e-pcy3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.91383300; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-20-ts-t3-t4/3e-pcy3-20-ts-t3-t4-opt 3e-pcy3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.95854345; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-22-c5/3e-pcy3-22-c5-opt 3e-pcy3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.06450240; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-21-t4/3e-pcy3-21-t4-opt 3e-pcy3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.98696657; Eh |
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