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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee15-ts-et1-et2/3e-pcy3-6omee15-ts-et1-et2-orcasp 3e_pcy3_6omee15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.73007152; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-26-t6/3x-tbubrettphos-26-t6-orcasp 3x-tbubrettphos-26-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.32686142; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-19-t3/3r-xphos-19-t3-orcasp 3r-xphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.35958251; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee06-ec2-h2o/3e-pcy3-6omee06-ec2-h2o-opt 3e_pcy3_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.58580676; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-25-ts-t5-t6/3f-pcy2tbu-25-ts-t5-t6-opt 3f-pcy2tbu-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73491699; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn15-t2/3t-tbujohnphos-6cn15-t2-opt 3t_tbujohnphos_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2050.26728830; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-45-p1-h2o/9h-pme3-45-p1-h2o-opt 9h-pme3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.70299376; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-08-c3-boh3/9e-pcbu3-08-c3-boh3-opt 9e-pcbu3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.56966653; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-opt 3e_pcy3_6ome15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.04413195; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-09-c3/3l-phdavephos-09-c3-opt 3l-phdavephos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.54066022; Eh |
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