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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-09-c3 2j-ptbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.14716899; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-05-c2 2g-pcy3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.76536353; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-12-ts-rxt-t1 3k-tbujohnphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.02145102; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-51-tl-ref 2j-ptbu3-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1904.69045270; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-20-ts-t3-t4 2h-pcy2tbu-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.77172150; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-41-p1-boh3 2f-pcpt3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.08694831; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-08-c3-boh3 2g-pcy3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.95691976; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-13-t1 2g-pcy3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.64804723; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-67-t3ob-2h2o 3n-tbuxphos-67-t3ob-2h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.75380331; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-16-t2-h2o 3c-phdavephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2315.58144680; Eh |
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