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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-06-c2-h2o/9h-pme3-06-c2-h2o-orcasp 9h-pme3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.84107184; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-11-c4/9d-mejohnphos-11-c4-orcasp 9d-mejohnphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.34473689; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-opt 3t_tbujohnphos_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2050.23620126; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-opt 9a-cbujohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.72469228; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-20-ts-t3-t4/3o-davephos-20-ts-t3-t4-opt 3o-davephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2070.68699039; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-01-rxt/3n-cymephos-01-rxt-opt 3n-cymephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.98676215; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-04-ts-c1-c2/3h-ptbu3-04-ts-c1-c2-orcasp 3h-ptbu3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.04035509; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-16-t2-h2o/9e-pcbu3-16-t2-h2o-orcasp 9e-pcbu3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.74686491; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-16-t2-h2o/9f-pcpr3-16-t2-h2o-orcasp 9f-pcpr3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.21427983; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-16-t2-h2o/9g-pet3-16-t2-h2o-orcasp 9g-pet3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.32913615; Eh |
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