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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3c-pipr3/3c-pipr3-24-t5/3c-pipr3-24-t5-opt 3c-pipr3-24-t5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1612.48667720; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-33-ts-rxt-ya/3aa-adbrettphos-33-ts-rxt-ya-orcasp 3aa-adbrettphos-33-ts-rxt-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.10832269; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee06-ec2-h2o/3m-cyjohnphos-6omee06-ec2-h2o-orcasp 3m_cyjohnphos_6omee06_ec2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2534.82500170; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-10-ts-c3-c4/9b-cptjohnphos-10-ts-c3-c4-orcasp 9b-cptjohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1856.35533899; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-orcasp 9a-cbujohnphos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.94471821; Eh
26-Jan-2025
/3p-sphos/3p-sphos-12-ts-rxt-t1/3p-sphos-12-ts-rxt-t1-orcasp 3p-sphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2338.85879925; Eh
26-Jan-2025
/3a-pph3/3a-pph3-24-t5/3a-pph3-24-t5-orcasp 3a-pph3-24-t5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1949.23068582; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-66-ts-t2-t4ob/3y-me4tbuxphos-66-ts-t2-t4ob-opt 3y-me4tbuxphos-66-ts-t2-t4ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.17062391; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-opt 3m_cyjohnphos_6cne15_ts_et1_et2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2438.99675380; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-94-ts-hc3-pd0boh3/3e-pcy3-94-ts-hc3-pd0boh3-opt 3e-pcy3-94-ts-hc3-pd0boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2194.58970543; Eh
Results 4421-4430 of 5927 (Search time: 0.004 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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