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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-09-c3/9e-pcbu3-09-c3-orcasp 9e-pcbu3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.83442162; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee07-ts-ec2-ec3/3h-ptbu3-6omee07-ts-ec2-ec3-opt 3h_ptbu3_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.70521778; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-16-t2-h2o/3k-phjohnphos-16-t2-h2o-opt 3k-phjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.86918912; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-opt 3aa-adbrettphos-37-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.89562140; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-03-c1/9a-cbujohnphos-03-c1-opt 9a-cbujohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.73679572; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-15-t2/3w-tbuxphos-15-t2-opt 3w-tbuxphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.29175540; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee08-ec3-bpinoh/3t-tbujohnphos-6omee08-ec3-bpinoh-orcasp 3t_tbujohnphos_6omee08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.42645373; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-12-ts-rxt-t1/3f-pcy2tbu-12-ts-rxt-t1-orcasp 3f-pcy2tbu-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44675470; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-13-t1/9b-cptjohnphos-13-t1-orcasp 9b-cptjohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.04668493; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-orcasp 3i-pad3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3572.73646966; Eh |
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