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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-pcy3-97-ts-hc4-lpd0/3e-pcy3-97-ts-hc4-lpd0-orcasp 3e-pcy3-97-ts-hc4-lpd0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1940.13208081; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-95-lpd0boh3/3e-pcy3-95-lpd0boh3-orcasp 3e-pcy3-95-lpd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1423.94143602; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-93-hc3/3e-pcy3-93-hc3-orcasp 3e-pcy3-93-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.08844802; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-96-hc4/3e-pcy3-96-hc4-orcasp 3e-pcy3-96-hc4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1940.15772706; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-90-ts-hc1-hc2/3e-pcy3-90-ts-hc1-hc2-opt 3e-pcy3-90-ts-hc1-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.58704005; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-92-ts-hc2-hc3/3e-pcy3-92-ts-hc2-hc3-opt 3e-pcy3-92-ts-hc2-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.57615492; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-91-hc2/3e-pcy3-91-hc2-opt 3e-pcy3-91-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.59411879; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-89-hc1/3e-pcy3-89-hc1-opt 3e-pcy3-89-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.60137945; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-93-hc3/3e-pcy3-93-hc3-opt 3e-pcy3-93-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.60221320; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-90-ts-hc1-hc2/3e-pcy3-90-ts-hc1-hc2-orcasp 3e-pcy3-90-ts-hc1-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.06438167; Eh |
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