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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3p-sphos/3p-sphos-04-ts-c1-c2/3p-sphos-04-ts-c1-c2-opt 3p-sphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.36727763; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-21-t4/3r-xphos-21-t4-opt 3r-xphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.11767035; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne15-ts-et1-et2/3h-ptbu3-6cne15-ts-et1-et2-orcasp 3h_ptbu3_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92234442; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome09-c3/3t-tbujohnphos-6ome09-c3-orcasp 3t_tbujohnphos_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1894.62222424; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-19-t3/3z-adjohnphos-19-t3-orcasp 3z-adjohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.45868133; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-99-lig/3s-brettphos-99-lig-orcasp 3s-brettphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1852.33373343; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome20-ts-t3-t4/3t-tbujohnphos-6ome20-ts-t3-t4-opt 3t_tbujohnphos_6ome20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1896.72985288; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-opt 3t_tbujohnphos_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.44719119; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne14-et1/3e-pcy3-6cne14-et1-opt 3e_pcy3_6cne14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.99535395; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-09-c3/9a-cbujohnphos-09-c3-opt 9a-cbujohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1780.02469913; Eh |
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