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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee16-et2/3t-tbujohnphos-6omee16-et2-orcasp 3t_tbujohnphos_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.14063679; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-09-c3/9b-cptjohnphos-09-c3-orcasp 9b-cptjohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.40889073; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne08-ec3-bpinoh/3e-pcy3-6cne08-ec3-bpinoh-opt 3e_pcy3_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.34998666; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-10-ts-c3-c4/3i-pad3-10-ts-c3-c4-opt 3i-pad3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.61011526; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-58-c2alt/3h-ptbu3-58-c2alt-opt 3h-ptbu3-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.89772053; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-58-c2alt/3e-pcy3-58-c2alt-opt 3e-pcy3-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.76425965; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-09-c3/9c-etjohnphos-09-c3-opt 9c-etjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.54817770; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-boh3/base-reactants-boh3-opt base-reactants-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -252.025091751; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-orcasp 3m_cyjohnphos_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.41257219; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne06-ec2-h2o/3m-cyjohnphos-6cne06-ec2-h2o-orcasp 3m_cyjohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.60533321; Eh |
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