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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-09-c3/3f-pcy2tbu-09-c3-opt 3f-pcy2tbu-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.72676345; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-orcasp 3h_ptbu3_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.26930691; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-20-ts-t3-t4/3u-tbumephos-20-ts-t3-t4-orcasp 3u-tbumephos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.52240006; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-35-ts-ya-c1/3w-tbuxphos-35-ts-ya-c1-orcasp 3w-tbuxphos-35-ts-ya-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.59614973; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-42-p1/9c-etjohnphos-42-p1-orcasp 9c-etjohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2507.69493828; 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 | /3s-brettphos/3s-brettphos-10-ts-c3-c4/3s-brettphos-10-ts-c3-c4-opt 3s-brettphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2518.71173157; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee12-etrxt/3h-ptbu3-6omee12-etrxt-opt 3h_ptbu3_6omee12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2002.37072372; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-orcasp 3aa-adbrettphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.37810426; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn12-ts-rxt-t1/3e-pcy3-6cn12-ts-rxt-t1-orcasp 3e_pcy3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.64363787; Eh |
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