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Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn11-c4/3e-pcy3-6cn11-c4-opt 3e_pcy3_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.06449900; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn11-c4/3e-pcy3-6cn11-c4-orcasp 3e_pcy3_6cn11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.98134962; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn12-ts-rxt-t1/3e-pcy3-6cn12-ts-rxt-t1-opt 3e_pcy3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.79067780; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn12-ts-rxt-t1/3e-pcy3-6cn12-ts-rxt-t1-orcasp 3e_pcy3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.64363787; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn13-t1/3e-pcy3-6cn13-t1-opt 3e_pcy3_6cn13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.80063950; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn13-t1/3e-pcy3-6cn13-t1-orcasp 3e_pcy3_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.65343822; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn14-ts-t1-t2/3e-pcy3-6cn14-ts-t1-t2-opt 3e_pcy3_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.78320516; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn14-ts-t1-t2/3e-pcy3-6cn14-ts-t1-t2-orcasp 3e_pcy3_6cn14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.63868187; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn15-t2/3e-pcy3-6cn15-t2-opt 3e_pcy3_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.80959823; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn15-t2/3e-pcy3-6cn15-t2-orcasp 3e_pcy3_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.67172917; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn16-t2-h2o/3e-pcy3-6cn16-t2-h2o-opt 3e_pcy3_6cn16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.11955792; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn16-t2-h2o/3e-pcy3-6cn16-t2-h2o-orcasp 3e_pcy3_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.93021731; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn17-ts-t2-t3/3e-pcy3-6cn17-ts-t2-t3-opt 3e_pcy3_6cn17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.09885401; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn17-ts-t2-t3/3e-pcy3-6cn17-ts-t2-t3-orcasp 3e_pcy3_6cn17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.91223768; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn18-t3-boh3/3e-pcy3-6cn18-t3-boh3-opt 3e_pcy3_6cn18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.12099221; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn18-t3-boh3/3e-pcy3-6cn18-t3-boh3-orcasp 3e_pcy3_6cn18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.91944564; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn19-t3/3e-pcy3-6cn19-t3-opt 3e_pcy3_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.05629854; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn19-t3/3e-pcy3-6cn19-t3-orcasp 3e_pcy3_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1800.00252522; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn20-ts-t3-t4/3e-pcy3-6cn20-ts-t3-t4-opt 3e_pcy3_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.03574233; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn20-ts-t3-t4/3e-pcy3-6cn20-ts-t3-t4-orcasp 3e_pcy3_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.95644874; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 of 3208
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- 1604 RPBEPBE