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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-opt 3t_tbujohnphos_6cne14_et1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2284.44392222; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-orcasp 3t_tbujohnphos_6cne13_ts_etrxt_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.89433258; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-orcasp 3t_tbujohnphos_6cne15_ts_et1_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.88976201; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-orcasp 3t_tbujohnphos_6cne12_etrxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.91536384; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-orcasp 3t_tbujohnphos_6cne16_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.92251784; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-orcasp 3t_tbujohnphos_6cne14_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.90093224; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-opt 3t_tbujohnphos_6cne07_ts_ec2_ec3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2360.77854166; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-opt 3t_tbujohnphos_6cne08_ec3_bpinoh
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2360.79671086; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-opt 3t_tbujohnphos_6cne06_ec2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2360.78562092; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-opt 3t_tbujohnphos_6cne12_etrxt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2284.44719119; Eh
Results 5311-5320 of 5823 (Search time: 0.008 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF