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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-39-t2-lig/3a-pph3-39-t2-lig-orcasp 3a-pph3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.83359782; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome15-t2/3h-ptbu3-6ome15-t2-orcasp 3h_ptbu3_6ome15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.31458264; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-24-t5/3f-pcy2tbu-24-t5-orcasp 3f-pcy2tbu-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.71111825; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-17-ts-t2-t3/3v-tbudavephos-17-ts-t2-t3-opt 3v-tbudavephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.17856349; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee08-ec3-bpinoh/3h-ptbu3-6omee08-ec3-bpinoh-opt 3h_ptbu3_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.71633461; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-18-t3-boh3/3l-phdavephos-18-t3-boh3-opt 3l-phdavephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2315.58315527; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-11-c4/3t-tbujohnphos-11-c4-opt 3t-tbujohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.42498095; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-09-c3/3m-cyjohnphos-09-c3-opt 3m-cyjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1937.03298135; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-80-ts-t5ob-t6ob-6mps/3w-tbuxphos-80-ts-t5ob-t6ob-6mps-orcasp 3w-tbuxphos-80-ts-t5ob-t6ob-6mps-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.45580821; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-orcasp 3aa-adbrettphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.41196377; Eh |
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