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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-18-t3-boh3/3c-pipr3-18-t3-boh3-orcasp 3c-pipr3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.84720114; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-29-ts-xa-t3/3y-me4tbuxphos-29-ts-xa-t3-opt 3y-me4tbuxphos-29-ts-xa-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.43798777; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome12-ts-rxt-t1/3h-ptbu3-6ome12-ts-rxt-t1-opt 3h_ptbu3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.16342025; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee08-ec3-bpinoh/3e-pcy3-6omee08-ec3-bpinoh-opt 3e_pcy3_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.58473808; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-04-ts-c1-c2/9f-pcpr3-04-ts-c1-c2-opt 9f-pcpr3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.49824846; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-46-ub-ref/3e-pcy3-46-ub-ref-opt 3e-pcy3-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485588; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-18-t3-boh3/3q-ruphos-18-t3-boh3-opt 3q-ruphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.65915118; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-92-ts-hc2-hc3/3h-ptbu3-92-ts-hc2-hc3-orcasp 3h-ptbu3-92-ts-hc2-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.46699384; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-orcasp 9e-pcbu3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.74418192; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-49-t-ref/3e-pcy3-49-t-ref-orcasp 3e-pcy3-49-t-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1323.31412525; Eh |
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